*HEADER    COMPLEX (TOXIN/PEPTIDE)                 23-AUG-98   2BTX      
*TITLE     SOLUTION NMR STRUCTURE OF THE COMPLEX OF ALPHA-BUNGAROTOXIN   
*TITLE    2 WITH A LIBRARY DERIVED PEPTIDE, NMR, MINIMIZED AVERAGE       
*TITLE    3 STRUCTURE                                                    
*COMPND    MOL_ID: 1;                                                    
*COMPND   2 MOLECULE: ALPHA-BUNGAROTOXIN;                                
*COMPND   3 CHAIN: A;                                                    
*COMPND   4 BIOLOGICAL_UNIT: MONOMER;                                    
*COMPND   5 MOL_ID: 2;                                                   
*COMPND   6 MOLECULE:                                                    
*COMPND   7 MET-ARG-TYR-TYR-GLU-SER-SER-LEU-LYS-SER-TYR-PRO-ASP;         
*COMPND   8 CHAIN: B;                                                    
*COMPND   9 ENGINEERED: YES                                              
*SOURCE    MOL_ID: 1;                                                    
*SOURCE   2 ORGANISM_SCIENTIFIC: BUNGARUS MULTICINCTUS;                  
*SOURCE   3 ORGANISM_COMMON: SNAKE, MANY-BANDED KRAIT;                   
*SOURCE   4 SECRETION: VENOM;                                            
*SOURCE   5 MOL_ID: 2;                                                   
*SOURCE   6 SYNTHETIC: DERIVED FROM A PHAGE-DISPLAYED PEPTIDE LIBRARY    
*KEYWDS    COMPLEX (TOXIN/PEPTIDE), ALPHA-BUNGAROTOXIN, LIBRARY PEPTIDE  
*EXPDTA    NMR, MINIMIZED AVERAGE STRUCTURE                              
*AUTHOR    T.SCHERF,M.BALASS,S.FUCHS,E.KATCHALSKI-KATZIR,J.ANGLISTER     
*REVDAT   1   12-OCT-04 2BTX    0   

!A LIST OF ALL NMR CONSTRAINTS USED TO CALCULATE THE THREE-DIMENSIONAL SOLUTION 
!STRUCTURE OF THE COMPLEX OF a-BUNGAROTOXIN WITH A LIBRARY-DERIVED PEPTIDE.
!THESE CONSTRAINTS CONSISTED OF 941 INTRAMOLECULAR         
!CONSTRAINTS WITHIN THE BOUND TOXIN (INCLUDING 291 LONG-RANGE    
!INTERACTIONS), 98 INTRAPEPTIDE INTERACTIONS (INCLUDING 7 LONG-   
!RANGE INTERACTIONS), AND 62 INTERMOLECULAR CONSTRAINTS BETWEEN      
!THE BUNGAROTOXIN AND THE 13-RESIDUE PEPTIDE USED IN THIS     
!STUDY (LISTED HERE AS RESIDUES 75 - 87).  

!NOE DISTANCE CONSTRAINTS

assign (resid  1  and name  HA   )(resid    1  and name   HD1# )  4.0 2.2 1.0 
assign (resid  1  and name  HA   )(resid    1  and name   HG1# )  4.0 2.2 1.0 
assign (resid  1  and name  HA   )(resid    1  and name   HG2# )  4.0 2.2 1.0 
assign (resid  1  and name  HA   )(resid    1  and name   HB   )  3.0 1.2 0.5 
assign (resid  1  and name  HB   )(resid    1  and name   HD1# )  4.0 2.2 1.0 
assign (resid  1  and name  HB   )(resid    1  and name   HG1# )  4.0 2.2 1.0 
assign (resid  1  and name  HB   )(resid    1  and name   HG2# )  4.0 2.2 1.0
assign (resid  1  and name  HD1# )(resid    2  and name   HN   )  4.0 1.2 1.0
assign (resid  1  and name  HG1# )(resid    2  and name   HN   )  3.0 1.2 1.0 
assign (resid  1  and name  HG2# )(resid    2  and name   HN   )  4.0 2.2 1.0 
assign (resid  1  and name  HA   )(resid    2  and name   HN   )  3.0 1.2 0.5
assign (resid  1  and name  HB   )(resid    2  and name   HA   )  4.0 2.2 1.0
assign (resid  1  and name  HB   )(resid    2  and name   HN   )  3.0 1.2 0.5
assign (resid  1  and name  HD1# )(resid   22  and name   HN   )  4.0 2.2 1.0
assign (resid  1  and name  HD1# )(resid   62  and name   HN   )  4.0 2.2 1.0
assign (resid  1  and name  HD1# )(resid   62  and name   HA   )  4.0 2.2 1.0 
assign (resid  2  and name  HG1# )(resid    2  and name   HN   )  4.0 2.2 1.0 
assign (resid  2  and name  HG2# )(resid    2  and name   HN   )  3.0 1.2 1.0
assign (resid  2  and name  HA   )(resid    2  and name   HG1# )  2.5 0.7 0.7 
assign (resid  2  and name  HA   )(resid    2  and name   HG2# )  2.5 0.7 0.7
assign (resid  2  and name  HA   )(resid    2  and name   HB   )  4.0 2.2 1.0
assign (resid  2  and name  HA   )(resid    2  and name   HN   )  4.0 2.2 1.0
assign (resid  2  and name  HB   )(resid    2  and name   HG1# )  4.0 2.2 1.0
assign (resid  2  and name  HB   )(resid    2  and name   HG2# )  4.0 2.2 1.0
assign (resid  2  and name  HB   )(resid    2  and name   HN   )  3.0 1.2 0.5
assign (resid  2  and name  HG1# )(resid    3  and name   HN   )  3.0 1.2 1.0
assign (resid  2  and name  HG2# )(resid    3  and name   HN   )  3.0 1.2 1.0
assign (resid  2  and name  HA   )(resid    3  and name   HA   )  4.0 2.2 1.0 
assign (resid  2  and name  HA   )(resid    3  and name   HN   )  2.5 0.7 0.2
assign (resid  2  and name  HB   )(resid    3  and name   HN   )  3.0 1.2 0.5
assign (resid  2  and name  HG1# )(resid   14  and name   HN   )  4.0 2.2 1.0
assign (resid  2  and name  HA   )(resid   15  and name   HA   )  3.0 1.2 0.5
assign (resid  2  and name  HG#  )(resid   15  and name   HG2# )  4.0 2.2 1.5 
assign (resid  2  and name  HG#  )(resid   15  and name   HN   )  4.0 2.2 1.0 
assign (resid  2  and name  HG1# )(resid   16  and name   HN   )  4.0 2.2 1.0 
assign (resid  2  and name  HG2# )(resid   16  and name   HN   )  4.0 2.2 1.0 
assign (resid  2  and name  HA   )(resid   16  and name   HN   )  3.0 1.2 0.5
assign (resid  2  and name  HN   )(resid   64  and name   HN   )  4.0 2.2 1.0
assign (resid  2  and name  HG1# )(resid   64  and name   HN   )  4.0 2.2 1.0
assign (resid  2  and name  HG2# )(resid   64  and name   HN   )  4.0 2.2 1.0 
assign (resid  3  and name  HN   )(resid    3  and name   HA   )  3.0 1.2 0.5
assign (resid  3  and name  HN   )(resid    3  and name   HB1  )  3.0 1.2 0.5
assign (resid  3  and name  HN   )(resid    3  and name   HB2  )  3.0 1.2 0.5
assign (resid  3  and name  HA   )(resid    4  and name   HN   )  3.0 1.2 0.5
assign (resid  3  and name  HB1  )(resid    4  and name   HN   )  3.0 1.2 0.5
assign (resid  3  and name  HB2  )(resid    4  and name   HN   )  3.0 1.2 0.5
assign (resid  3  and name  HN   )(resid    4  and name   HN   )  4.0 2.2 1.0
assign (resid  3  and name  HN   )(resid   14  and name   HN   )  4.0 2.2 1.0
assign (resid  3  and name  HN   )(resid   14  and name   O    )  2.1 0.6 0.2
assign (resid  3  and name  N    )(resid   14  and name   O    )  3.1 0.6 0.2
assign (resid  3  and name  HN   )(resid   15  and name   HG2# )  4.0 2.2 1.0
assign (resid  3  and name  HN   )(resid   15  and name   HA   )  4.0 2.2 1.0
assign (resid  3  and name  CB   )(resid   23  and name   SG   )  3.0 0.1 0.1
assign (resid  3  and name  HB1  )(resid   23  and name   HA   )  4.0 2.2 1.0
assign (resid  3  and name  HB2  )(resid   23  and name   HA   )  4.0 2.2 1.0
assign (resid  3  and name  SG   )(resid   23  and name   CB   )  3.0 0.1 0.1
assign (resid  3  and name  SG   )(resid   23  and name   SG   )  2.0 0.1 0.1
assign (resid  3  and name  HB2  )(resid   44  and name   HA   )  4.0 2.2 1.0
assign (resid  3  and name  HB2  )(resid   44  and name   HA   )  4.0 2.2 1.0 
assign (resid  3  and name  HA   )(resid   64  and name   HA   )  4.0 2.2 1.0 
assign (resid  3  and name  HA   )(resid   64  and name   HN   )  4.0 2.2 1.0
assign (resid  3  and name  HB1  )(resid   66  and name   HD21 )  4.0 2.2 1.0
assign (resid  3  and name  HB1  )(resid   66  and name   HD22 )  4.0 2.2 1.0
assign (resid  4  and name  HN   )(resid    4  and name   HA   )  3.0 1.2 0.5
assign (resid  4  and name  HA   )(resid    4  and name   HB2  )  2.5 0.7 0.2
assign (resid  4  and name  HA   )(resid    4  and name   HB1  )  3.0 1.2 0.5 
assign (resid  4  and name  HN   )(resid    4  and name   HB1  )  3.0 1.2 0.5
assign (resid  4  and name  HN   )(resid    4  and name   HB2  )  3.0 1.2 0.5 
assign (resid  4  and name  HN   )(resid    4  and name   HD2  )  3.0 1.2 0.5
assign (resid  4  and name  HA   )(resid    5  and name   HN   )  3.0 1.2 0.5
assign (resid  4  and name  HB1  )(resid    5  and name   HN   )  3.0 1.2 0.5
assign (resid  4  and name  HB2  )(resid    5  and name   HN   )  3.0 1.2 0.5
assign (resid  4  and name  HN   )(resid    5  and name   HN   )  4.0 2.2 1.0
assign (resid  4  and name  HA   )(resid   11  and name   HD1# )  4.0 2.2 1.5 
assign (resid  4  and name  HA   )(resid   11  and name   HG1# )  4.0 2.2 1.0 
assign (resid  4  and name  HA   )(resid   11  and name   HG2# )  4.0 2.2 1.5 
assign (resid  4  and name  HA   )(resid   13  and name   HA   )  4.0 2.2 1.0
assign (resid  4  and name  HD2  )(resid   13  and name   HB#  )  4.0 2.2 1.0
assign (resid  4  and name  HB1  )(resid   13  and name   HA   )  4.0 2.2 1.0
assign (resid  4  and name  HB2  )(resid   13  and name   HA   )  4.0 2.2 1.0
assign (resid  4 and name   HB1  )(resid   13   and name  HA   )  4.0 2.2 1.0  !
assign (resid  4 and name   HB2  )(resid   13   and name  HA   )  4.0 2.2 1.0
assign (resid  4  and name  HA   )(resid   14  and name   HN   )  4.0 2.2 1.0
assign (resid  4  and name  HN   )(resid   24  and name   HN   )  4.0 2.2 1.0 
assign (resid  4  and name  HD2  )(resid   42  and name   HD#  )  4.0 2.2 1.5 
assign (resid  4  and name  HN   )(resid   42  and name   HD1# )  4.0 2.2 1.5 
assign (resid  4  and name  HN   )(resid   42  and name   HD2# )  4.0 2.2 1.5 
assign (resid  4  and name  HD2  )(resid   64  and name   HA   )  4.0 2.2 1.0 
assign (resid  4  and name  HE1  )(resid   64  and name   HB#  )  4.0 2.2 1.0
assign (resid  4  and name  HN   )(resid   64  and name   HA   )  4.0 2.2 1.0
assign (resid  4  and name  HD2  )(resid   65  and name   HN   )  4.0 2.2 1.0
assign (resid  4  and name  HD2  )(resid   66  and name   HN   )  4.0 2.2 1.0
assign (resid  4  and name  HN   )(resid   66  and name   HD21 )  4.0 2.2 1.0
assign (resid  4  and name  HN   )(resid   66  and name   HD22 )  4.0 2.2 1.0
assign (resid  4  and name  HD2  )(resid   67  and name   HA   )  4.0 2.2 1.0
assign (resid  4  and name  HD2  )(resid   68  and name   HN   )  4.0 2.2 1.0 
assign (resid  4  and name  HD2  )(resid   68  and name   HD2  )  4.0 2.2 1.0 
assign (resid  5  and name  HG2# )(resid    5  and name   HA   )  3.0 1.2 1.0
assign (resid  5  and name  HG2# )(resid    5  and name   HN   )  3.0 1.2 1.0
assign (resid  5  and name  HG1  )(resid    5  and name   HN   )  3.0 1.2 0.5
assign (resid  5  and name  HA   )(resid    5  and name   HB   )  2.5 0.7 0.2
assign (resid  5  and name  HA   )(resid    5  and name   HN   )  4.0 2.2 1.0
assign (resid  5  and name  HB   )(resid    5  and name   HN   )  3.0 1.2 0.5
assign (resid  5  and name  HG2# )(resid    6  and name   HN   )  4.0 2.2 1.0 
assign (resid  5  and name  HG2# )(resid    6  and name   HN   )  4.0 2.2 1.0 
assign (resid  5  and name  HA   )(resid    6  and name   HN   )  3.0 1.2 0.5 
assign (resid  5  and name  HA   )(resid    6  and name   HG2# )  4.0 2.2 1.0 
assign (resid  5  and name  HB   )(resid    6  and name   HG1  )  4.0 2.2 1.0 
assign (resid  5  and name  HA   )(resid    6  and name   HN   )  4.0 2.2 1.0 
assign (resid  5  and name  HB   )(resid    6  and name   HN   )  4.0 2.2 1.0 
assign (resid  5  and name  HB   )(resid    6  and name   HN   )  4.0 2.2 1.0 
assign (resid  5  and name  HG2# )(resid    7  and name   HN   )  4.0 2.2 1.0 
assign (resid  5  and name  HA   )(resid    7  and name   HB#  )  3.0 1.2 1.0 
assign (resid  5  and name  HA   )(resid    7  and name   HN   )  4.0 2.2 1.0
assign (resid  5  and name  HB   )(resid    7  and name   HN   )  3.0 1.2 0.5 
assign (resid  5  and name  HG1  )(resid    7  and name   HB#  )  4.0 2.2 1.0 
assign (resid  5  and name  HG1  )(resid    7  and name   HA   )  4.0 2.2 1.0
assign (resid  5  and name  HG2# )(resid    8  and name   HN   )  4.0 2.2 1.0 
assign (resid  5  and name  HN   )(resid   11  and name   HN   )  4.0 2.2 1.0
assign (resid  5  and name  HG2# )(resid   12  and name   HN   )  3.0 1.2 1.0
assign (resid  5  and name  HN   )(resid   12  and name   O    )  2.1 0.6 0.2
assign (resid  5  and name  N    )(resid   12  and name   O    )  3.1 0.6 0.2
assign (resid  5  and name  HN   )(resid   12  and name   HN   )  4.0 2.2 1.0
assign (resid  5  and name  HN   )(resid   13  and name   HB#  )  4.0 2.2 1.0
assign (resid  5  and name  HN   )(resid   13  and name   HA   )  4.0 2.2 1.0
assign (resid  5  and name  HG2# )(resid   14  and name   HN   )  4.0 2.2 1.0
assign (resid  5 and name   HA   )(resid   42   and name  HN   )  4.0 2.2 1.0
assign (resid  5  and name  HA   )(resid   43  and name   HA1  )  3.0 1.2 0.5
assign (resid  5  and name  HA   )(resid   43  and name   HA2  )  3.0 1.2 0.5
assign (resid  6  and name  HA   )(resid    6  and name   HB   )  3.0 1.2 0.5 
assign (resid  6  and name  HG2# )(resid    6  and name   HA   )  3.0 1.2 1.0 
assign (resid  6  and name  HG2# )(resid    6  and name   HN   )  4.0 2.2 1.0 
assign (resid  6  and name  HG1  )(resid    6  and name   HN   )  4.0 2.2 1.0 
assign (resid  6  and name  HG2# )(resid    7  and name   HN   )  4.0 2.2 1.0 
assign (resid  6  and name  HG2# )(resid    7  and name   HN   )  4.0 2.2 1.0 
assign (resid  6  and name  HG1  )(resid    7  and name   HB#  )  4.0 2.2 1.0 
assign (resid  6  and name  HG1  )(resid    7  and name   HA   )  4.0 2.2 1.0 
assign (resid  6  and name  HN   )(resid    7  and name   HN   )  4.0 2.2 1.0
assign (resid  6  and name  HN   )(resid    7  and name   HN   )  4.0 2.2 1.0
assign (resid  6  and name  HG1  )(resid    7  and name   HN   )  4.0 2.2 1.0 
assign (resid  6  and name  HG2# )(resid   11  and name   HD1# )  4.0 2.2 1.0 
assign (resid  6  and name  HG2# )(resid   11  and name   HG1# )  4.0 2.2 1.0 
assign (resid  6  and name  HG2# )(resid   11  and name   HG2# )  4.0 2.2 1.0 
assign (resid  6  and name  HA   )(resid   11  and name   HD1# )  4.0 2.2 1.0 
assign (resid  6  and name  HA   )(resid   11  and name   HG2# )  4.0 2.2 1.0 
assign (resid  6  and name  HA   )(resid   11  and name   HA   )  4.0 2.2 1.0
assign (resid  6  and name  HG2# )(resid   12  and name   HN   )  4.0 2.2 1.0  
assign (resid  6  and name  HG2# )(resid   41  and name   HA   )  3.0 1.2 1.0 
assign (resid  6  and name  HB   )(resid   41  and name   HA   )  4.0 2.2 1.0 
assign (resid  6  and name  HB   )(resid   41  and name   HB1  )  4.0 2.2 1.0 
assign (resid  6  and name  HB   )(resid   41  and name   HB2  )  4.0 2.2 1.0 
assign (resid  6  and name  HG1  )(resid   41  and name   HA   )  4.0 2.2 1.0 
assign (resid  6  and name  HG2# )(resid   41  and name   HN   )  4.0 2.2 1.0
assign (resid  6 and name   HA   )(resid   41   and name  HA   )  4.0 2.2 1.0
assign (resid  6 and name   HG1  )(resid   42   and name  HN   )  4.0 2.2 1.0
assign (resid  6 and name   HB   )(resid   42   and name  HN   )  4.0 2.2 1.0
assign (resid  6 and name   HG2# )(resid   42   and name  HN   )  4.0 2.2 1.0
assign (resid  6 and name   HN   )(resid   42   and name  HN   )  4.0 2.2 1.0
assign (resid  6  and name  HG2# )(resid   68  and name   HD2  )  4.0 2.2 1.0 
assign (resid  7  and name  HB#  )(resid    7  and name   HN   )  4.0 2.2 1.0
assign (resid  7  and name  HA   )(resid    7  and name   HN   )  3.0 1.2 0.5
assign (resid  7  and name  HB#  )(resid    8  and name   HN   )  3.0 1.2 0.5
assign (resid  7  and name  HB#  )(resid    8  and name   HN   )  4.0 2.2 1.0 
assign (resid  7  and name  HA   )(resid    8  and name   HN   )  4.0 2.2 1.0 
assign (resid  7  and name  HN   )(resid    8  and name   HN   )  3.0 1.2 0.5
assign (resid  7  and name  HB#  )(resid   28  and name   HE1  )  4.0 2.2 1.0
assign (resid  8  and name  HA   )(resid    8  and name   HB   )  4.0 2.2 1.0 
assign (resid  8  and name  HA   )(resid    8  and name   HN   )  4.0 2.2 1.0
assign (resid  8  and name  HG2# )(resid    9  and name   HN   )  4.0 2.2 1.0
assign (resid  8  and name  HA   )(resid    9  and name   HN   )  3.0 1.2 0.5
assign (resid  8  and name  HB   )(resid    9  and name   HN   )  3.0 1.2 0.5
assign (resid  8  and name  HN   )(resid    9  and name   HN   )  4.0 2.2 1.0
assign (resid  9  and name  HA   )(resid    9  and name   HN   )  4.0 2.2 1.0
assign (resid  9  and name  HB1  )(resid    9  and name   HN   )  4.0 2.2 1.0
assign (resid  9  and name  HB2  )(resid    9  and name   HN   )  4.0 2.2 1.0
assign (resid 10  and name  HA   )(resid   10  and name   HB1  )  4.0 2.2 1.0
assign (resid 10  and name  HA   )(resid   10  and name   HB2  )  4.0 2.2 1.0
assign (resid 10  and name  HG1  )(resid   10  and name   HD1  )  4.0 2.2 1.0
assign (resid 10  and name  HG1  )(resid   10  and name   HD2  )  4.0 2.2 1.0
assign (resid 10  and name  HG2  )(resid   10  and name   HD1  )  4.0 2.2 1.0
assign (resid 10  and name  HG2  )(resid   10  and name   HD2  )  4.0 2.2 1.0
assign (resid 10  and name  HB1  )(resid   10  and name   HD1  )  4.0 2.2 1.0
assign (resid 10  and name  HB1  )(resid   10  and name   HD2  )  4.0 2.2 1.0
assign (resid 10  and name  HB2  )(resid   10  and name   HD1  )  4.0 2.2 1.0
assign (resid 10  and name  HB2  )(resid   10  and name   HD2  )  4.0 2.2 1.0
assign (resid 10  and name  HG#  )(resid   11  and name   HN   )  4.0 2.2 1.0
assign (resid 10  and name  HA   )(resid   11  and name   HN   )  3.0 1.2 0.5
assign (resid 10  and name  HB1  )(resid   11  and name   HN   )  3.0 1.2 0.5
assign (resid 10  and name  HB2  )(resid   11  and name   HN   )  3.0 1.2 0.5
assign (resid 11  and name  HG1# )(resid   11  and name   HD1# )  4.0 2.2 1.0
assign (resid 11  and name  HG1# )(resid   11  and name   HG2# )  4.0 2.2 1.0 
assign (resid 11  and name  HG1# )(resid   11  and name   HN   )  4.0 2.2 1.0
assign (resid 11  and name  HG2# )(resid   11  and name   HN   )  4.0 2.2 1.0
assign (resid 11  and name  HA   )(resid   11  and name   HD1# )  4.0 2.2 1.0
assign (resid 11  and name  HA   )(resid   11  and name   HG1# )  4.0 2.2 1.0 
assign (resid 11  and name  HA   )(resid   11  and name   HG2# )  4.0 2.2 1.0 
assign (resid 11  and name  HA   )(resid   11  and name   HB   )  4.0 2.2 1.0
assign (resid 11  and name  HA   )(resid   11  and name   HN   )  3.0 1.2 0.5
assign (resid 11  and name  HB   )(resid   11  and name   HD1# )  4.0 2.2 1.0
assign (resid 11  and name  HB   )(resid   11  and name   HG2# )  4.0 2.2 1.0 
assign (resid 11  and name  HB   )(resid   11  and name   HN   )  2.5 0.7 0.2
assign (resid 11  and name  HD1# )(resid   12  and name   HN   )  4.0 2.2 1.0
assign (resid 11  and name  HG1# )(resid   12  and name   HN   )  2.5 0.7 0.7
assign (resid 11  and name  HG2# )(resid   12  and name   HN   )  4.0 2.2 1.0
assign (resid 11  and name  HA   )(resid   12  and name   HN   )  3.0 1.2 0.5
assign (resid 11  and name  HB   )(resid   12  and name   HN   )  4.0 2.2 1.0
assign (resid 11  and name  HN   )(resid   12  and name   HN   )  4.0 2.2 1.0
assign (resid 11  and name  HD1# )(resid   68  and name   HD2  )  4.0 2.2 1.0  
assign (resid 11  and name  HD1# )(resid   68  and name   HN   )  4.0 2.2 1.0  
assign (resid 11  and name  HD1# )(resid   68  and name   HB#  )  4.0 2.2 1.0 
assign (resid 11  and name  HG2# )(resid   68  and name   HD2  )  4.0 2.2 1.0
assign (resid 11  and name  HD1# )(resid   71  and name   HE21 )  4.0 2.2 1.0  
assign (resid 11  and name  HD1# )(resid   71  and name   HE22 )  4.0 2.2 1.0  
assign (resid 12  and name  HB#  )(resid   12  and name   HN   )  3.0 1.2 0.5
assign (resid 12  and name  HA   )(resid   12  and name   HB1  )  2.5 0.7 0.2
assign (resid 12  and name  HA   )(resid   12  and name   HB2  )  2.5 0.7 0.2
assign (resid 12  and name  HA   )(resid   12  and name   HN   )  4.0 2.2 1.0
assign (resid 12  and name  HB#  )(resid   13  and name   HN   )  3.0 1.2 0.5
assign (resid 12  and name  HA   )(resid   13  and name   HN   )  3.0 1.2 0.5
assign (resid 12  and name  HN   )(resid   13  and name   HN   )  4.0 2.2 1.0
assign (resid 12  and name  HN   )(resid   13  and name   HA   )  4.0 2.2 1.0
assign (resid 13  and name  HB#  )(resid   13  and name   HN   )  3.0 1.2 0.5
assign (resid 13  and name  HA   )(resid   13  and name   HB#  )  2.5 0.7 0.2 
assign (resid 13  and name  HA   )(resid   13  and name   HN   )  4.0 2.2 1.0
assign (resid 13  and name  HB#  )(resid   14  and name   HN   )  3.0 1.2 0.5
assign (resid 13  and name  HA   )(resid   14  and name   HN   )  2.5 0.7 0.2
assign (resid 13  and name  HN   )(resid   14  and name   HN   )  4.0 2.2 1.0
assign (resid 13  and name  HB#  )(resid   15  and name   HN   )  4.0 2.2 1.0
assign (resid 14  and name  HG#  )(resid   14  and name   HN   )  3.0 1.2 1.0 
assign (resid 14  and name  HA   )(resid   14  and name   HG1# )  4.0 2.2 1.0
assign (resid 14  and name  HA   )(resid   14  and name   HG2# )  4.0 2.2 1.0
assign (resid 14  and name  HA   )(resid   14  and name   HB   )  3.0 1.2 0.5
assign (resid 14  and name  HA   )(resid   14  and name   HN   )  4.0 2.2 1.0
assign (resid 14  and name  HB   )(resid   14  and name   HN   )  4.0 2.2 1.0
assign (resid 14  and name  HG#  )(resid   15  and name   HA   )  3.0 1.2 1.0
assign (resid 14  and name  HG#  )(resid   15  and name   HB   )  3.0 1.2 1.0
assign (resid 14  and name  HG#  )(resid   15  and name   HA   )  4.0 2.2 1.0  
assign (resid 14  and name  HG1# )(resid   15  and name   HN   )  3.0 1.2 1.0
assign (resid 14  and name  HG2# )(resid   15  and name   HN   )  3.0 1.2 1.0
assign (resid 14  and name  HA   )(resid   15  and name   HN   )  3.0 1.2 0.5
assign (resid 14  and name  HB   )(resid   15  and name   HN   )  3.0 1.2 0.5
assign (resid 14  and name  HN   )(resid   15  and name   HN   )  4.0 2.2 1.0
assign (resid 15  and name  HG2# )(resid   15  and name   HN   )  3.0 1.2 1.0
assign (resid 15  and name  HA   )(resid   15  and name   HG2# )  4.0 2.2 1.0
assign (resid 15  and name  HA   )(resid   15  and name   HB   )  4.0 2.2 1.0
assign (resid 15  and name  HA   )(resid   15  and name   HN   )  4.0 2.2 1.0
assign (resid 15  and name  HG2# )(resid   16  and name   HN   )  4.0 2.2 1.0
assign (resid 15  and name  HA   )(resid   16  and name   HN   )  3.0 1.2 0.5
assign (resid 15  and name  HB   )(resid   16  and name   HN   )  4.0 2.2 1.0
assign (resid 15  and name  HN   )(resid   16  and name   HN   )  4.0 2.2 1.0
assign (resid 16  and name  HA   )(resid   16  and name   HN   )  4.0 2.2 1.0
assign (resid 16  and name  HB1  )(resid   16  and name   HN   )  3.0 1.2 0.5
assign (resid 16  and name  HB2  )(resid   16  and name   HN   )  3.0 1.2 0.5
assign (resid 16  and name  HA   )(resid   17  and name   HD1  )  3.0 1.2 0.5
assign (resid 16  and name  HA   )(resid   17  and name   HD2  )  3.0 1.2 0.5
assign (resid 16  and name  HB1  )(resid   17  and name   HD#  )  4.0 2.2 1.0 
assign (resid 16  and name  HB2  )(resid   17  and name   HD#  )  4.0 2.2 1.0 
assign (resid 16  and name  CB   )(resid   44  and name   SG   )  3.0 0.1 0.1
assign (resid 16  and name  SG   )(resid   44  and name   CB   )  3.0 0.1 0.1
assign (resid 16  and name  SG   )(resid   44  and name   SG   )  2.0 0.1 0.1
assign (resid 17  and name  HA   )(resid   17  and name   HB1  )  4.0 2.2 1.0
assign (resid 17  and name  HA   )(resid   17  and name   HB2  )  4.0 2.2 1.0
assign (resid 17  and name  HA   )(resid   18  and name   HD1  )  4.0 2.2 1.0
assign (resid 17  and name  HA   )(resid   18  and name   HD2  )  4.0 2.2 1.0
assign (resid 18  and name  HG#  )(resid   18  and name   HD1  )  4.0 2.2 1.0
assign (resid 18  and name  HG#  )(resid   18  and name   HD2  )  4.0 2.2 1.0
assign (resid 18  and name  HB#  )(resid   19  and name   HN   )  4.0 2.2 1.0
assign (resid 18  and name  HA   )(resid   19  and name   HN   )  3.0 1.2 0.5
assign (resid 19  and name  HA1  )(resid   19  and name   HN   )  3.0 1.2 0.5
assign (resid 19  and name  HA2  )(resid   19  and name   HN   )  3.0 1.2 0.5
assign (resid 19  and name  HA1  )(resid   20  and name   HN   )  4.0 2.2 1.0
assign (resid 19  and name  HA2  )(resid   20  and name   HN   )  4.0 2.2 1.0
assign (resid 19  and name  HN   )(resid   20  and name   HB#  )  4.0 2.2 1.0
assign (resid 19  and name  HN   )(resid   20  and name   HN   )  4.0 2.2 1.0
assign (resid 19  and name  HA1  )(resid   21  and name   HD21 )  4.0 2.2 1.0
assign (resid 19  and name  HA2  )(resid   21  and name   HD21 )  4.0 2.2 1.0
assign (resid 19  and name  HA1  )(resid   21  and name   HD22 )  4.0 2.2 1.0
assign (resid 19  and name  HA2  )(resid   21  and name   HD22 )  4.0 2.2 1.0
assign (resid 20  and name  HB#  )(resid   20  and name   HN   )  3.0 1.2 0.5
assign (resid 20  and name  HG#  )(resid   20  and name   HN   )  4.0 2.2 1.0
assign (resid 20  and name  HA   )(resid   20  and name   HN   )  3.0 1.2 0.5
assign (resid 20  and name  HB#  )(resid   21  and name   HN   )  4.0 2.2 1.0
assign (resid 20  and name  HG#  )(resid   21  and name   HN   )  4.0 2.2 1.0
assign (resid 20  and name  HA   )(resid   21  and name   HN   )  3.0 1.2 0.5
assign (resid 20  and name  HN   )(resid   21  and name   HN   )  4.0 2.2 1.0
assign (resid 20  and name  HA   )(resid   22  and name   HN   )  4.0 2.2 1.0
assign (resid 20  and name  HN   )(resid   45 and name    HA   )  4.0 2.2 1.0
assign (resid 20  and name  HN   )(resid   45 and name    HN   )  4.0 2.2 1.0
assign (resid 20  and name  HB#  )(resid   46 and name    HA   )  4.0 2.2 1.0  
assign (resid 20  and name  HG#  )(resid   46  and name   HA   )  3.0 1.2 0.5  
assign (resid 20  and name  HA   )(resid   46  and name   HA   )  3.0 1.2 0.5 
assign (resid 20  and name  HN   )(resid   46  and name   HB#  )  4.0 2.2 1.0 
assign (resid 20  and name  HN   )(resid   46  and name   HA   )  4.0 2.2 1.0 
assign (resid 21  and name  HA   )(resid   21  and name   HN   )  3.0 1.2 0.5
assign (resid 21  and name  HB1  )(resid   21  and name   HN   )  3.0 1.2 0.5
assign (resid 21  and name  HB2  )(resid   21  and name   HN   )  3.0 1.2 0.5
assign (resid 21  and name  HB1  )(resid   21  and name   HD21 )  3.0 1.2 0.5
assign (resid 21  and name  HB2  )(resid   21  and name   HD21 )  3.0 1.2 0.5
assign (resid 21  and name  HB1  )(resid   21  and name   HD22 )  4.0 2.2 1.0
assign (resid 21  and name  HB2  )(resid   21  and name   HD22 )  4.0 2.2 1.0
assign (resid 21  and name  HB#  )(resid   22  and name   HD1# )  4.0 2.2 1.0
assign (resid 21  and name  HB#  )(resid   22  and name   HD2# )  4.0 2.2 1.0
assign (resid 21  and name  HA   )(resid   22  and name   HN   )  3.0 1.2 0.5
assign (resid 21  and name  HB1  )(resid   22  and name   HN   )  4.0 2.2 1.0
assign (resid 21  and name  HB2  )(resid   22  and name   HN   )  4.0 2.2 1.0
assign (resid 21  and name  HN   )(resid   22  and name   HN   )  3.0 1.2 0.5
assign (resid 21  and name  HN   )(resid   45  and name   HB#  )  4.0 2.2 1.0
assign (resid 21  and name  HN   )(resid   45  and name   HN   )  4.0 2.2 1.0 
assign (resid 21  and name  HN   )(resid   46  and name   HB#  )  4.0 2.2 1.0 
assign (resid 21  and name  HN   )(resid   46  and name   HA   )  4.0 2.2 1.0 
assign (resid 22  and name  HD1# )(resid   22  and name   HN   )  4.0 2.2 1.0
assign (resid 22  and name  HD2# )(resid   22  and name   HN   )  4.0 2.2 1.0
assign (resid 22  and name  HA   )(resid   22  and name   HN   )  3.0 1.2 0.5
assign (resid 22  and name  HB#  )(resid   22  and name   HN   )  3.0 1.2 0.5
assign (resid 22  and name  HG   )(resid   22  and name   HN   )  3.0 1.2 0.5
assign (resid 22  and name  HD1# )(resid   23  and name   HN   )  4.0 2.2 1.0
assign (resid 22  and name  HD2# )(resid   23  and name   HN   )  4.0 2.2 1.0
assign (resid 22  and name  HA   )(resid   23  and name   HA   )  4.0 2.2 1.0
assign (resid 22  and name  HA   )(resid   23  and name   HN   )  3.0 1.2 0.5
assign (resid 22  and name  HN   )(resid   23  and name   HN   )  4.0 2.2 1.0
assign (resid 22  and name  HD1# )(resid   25  and name   HN   )  4.0 2.2 1.0
assign (resid 22  and name  HN   )(resid   44  and name   HA   )  4.0 2.2 1.0
assign (resid 22  and name  HB#  )(resid   45  and name   HN   )  4.0 2.2 1.0
assign (resid 22  and name  HD1# )(resid   45  and name   HN   )  4.0 2.2 1.0 
assign (resid 22  and name  HN   )(resid   45  and name   HB#  )  4.0 2.2 1.0
assign (resid 22  and name  HD#  )(resid   45  and name   HB#  )  4.0 2.2 2.0
assign (resid 22  and name  HD#  )(resid   45  and name   HA   )  4.0 2.2 1.5
assign (resid 22  and name  HN   )(resid   45  and name   HN   )  3.0 1.2 0.5 
assign (resid 22  and name  HN   )(resid   45  and name   O    )  2.1 0.6 0.2 
assign (resid 22  and name  N    )(resid   45  and name   O    )  3.1 0.6 0.2 
assign (resid 22  and name  O    )(resid   45  and name   HN   )  2.1 0.6 0.2 
assign (resid 22  and name  O    )(resid   45  and name   N    )  3.1 0.6 0.2 
assign (resid 22  and name  HN   )(resid   46  and name   HA   )  4.0 2.2 1.0 
assign (resid 22  and name  HD1# )(resid   47  and name   HA   )  3.0 1.2 1.0 
assign (resid 22  and name  HD2# )(resid   47  and name   HA   )  4.0 2.2 1.0 
assign (resid 22  and name  HD1# )(resid   47  and name   HN   )  4.0 2.2 1.0
assign (resid 22  and name  HD1# )(resid   48  and name   HN   )  4.0 2.2 1.0
assign (resid 22  and name  HD2# )(resid   48  and name   HN   )  4.0 2.2 1.0
assign (resid 22  and name  HD1# )(resid   59  and name   HB1  )  4.0 2.2 1.0
assign (resid 22  and name  HD2# )(resid   59  and name   HB1  )  4.0 2.2 1.0
assign (resid 22  and name  HD1# )(resid   59  and name   HB2  )  4.0 2.2 1.0
assign (resid 22  and name  HD2# )(resid   59  and name   HB2  )  4.0 2.2 1.0
assign (resid 22  and name  HD1# )(resid   59  and name   HA   )  4.0 2.2 1.0
assign (resid 22  and name  HD1# )(resid   60  and name   HN   )  4.0 2.2 1.0
assign (resid 22  and name  HD2# )(resid   60  and name   HN   )  4.0 2.2 1.0
assign (resid 22  and name  HB1  )(resid   60  and name   HN   )  4.0 2.2 1.0
assign (resid 22  and name  HB2  )(resid   60  and name   HN   )  4.0 2.2 1.0
assign (resid 22  and name  HD1# )(resid   61  and name   HA   )  3.0 1.2 1.0
assign (resid 22  and name  HD2# )(resid   61  and name   HA   )  4.0 2.2 1.0
assign (resid 22  and name  HD1# )(resid   61  and name   HB#  )  4.0 2.2 1.0
assign (resid 22  and name  HD2# )(resid   61  and name   HB#  )  4.0 2.2 1.0
assign (resid 23  and name  HA   )(resid   23  and name   HB1  )  3.0 1.2 0.5 
assign (resid 23  and name  HA   )(resid   23  and name   HB2  )  3.0 1.2 0.5 
assign (resid 23  and name  HA   )(resid   23  and name   HN   )  3.0 1.2 0.5
assign (resid 23  and name  HB1  )(resid   23  and name   HN   )  3.0 1.2 0.5
assign (resid 23  and name  HB2  )(resid   23  and name   HN   )  3.0 1.2 0.5
assign (resid 23  and name  HA   )(resid   24  and name   HD#  )  3.0 1.2 0.5
assign (resid 23  and name  HA   )(resid   24  and name   HN   )  3.0 1.2 0.5
assign (resid 23  and name  HN   )(resid   24  and name   HN   )  4.0 2.2 1.0
assign (resid 23  and name  HB1  )(resid   24  and name   HN   )  3.0 1.2 0.5
assign (resid 23  and name  HB2  )(resid   24  and name   HN   )  3.0 1.2 0.5
assign (resid 23  and name  HB1  )(resid   43  and name   HN   )  4.0 2.2 1.0
assign (resid 23  and name  HB2  )(resid   43  and name   HN   )  4.0 2.2 1.0
assign (resid 23  and name  HA   )(resid   43  and name   HN   )  4.0 2.2 1.0
assign (resid 23  and name  HA   )(resid   44  and name   HA   )  2.5 0.7 0.2
assign (resid 23  and name  HA   )(resid   45  and name   HN   )  3.0 1.4 0.5
assign (resid 23  and name  HB2  )(resid   60  and name   HN   )  4.0 2.2 1.0
assign (resid 23  and name  HN   )(resid   60  and name   HN   )  3.0 1.2 0.5
assign (resid 23  and name  HN   )(resid   60  and name   O    )  2.1 0.6 0.2
assign (resid 23  and name  N    )(resid   60  and name   O    )  3.1 0.6 0.2
assign (resid 23  and name  O    )(resid   60  and name   HN   )  2.1 0.6 0.2
assign (resid 23  and name  O    )(resid   60  and name   N    )  3.1 0.6 0.2
assign (resid 23  and name  HN   )(resid   61  and name   HA   )  4.0 2.2 1.0
assign (resid 23  and name  HB1  )(resid   66  and name   HA   )  4.0 2.2 1.0
assign (resid 23  and name  HB2  )(resid   66  and name   HA   )  4.0 2.2 1.0 
assign (resid 23  and name  HB1  )(resid   66  and name   HD2# )  4.0 2.2 1.0
assign (resid 23  and name  HB2  )(resid   66  and name   HD2# )  4.0 2.2 1.0 
assign (resid 24  and name  HA   )(resid   24  and name   HD#  )  3.0 1.2 0.5
assign (resid 24  and name  HA   )(resid   24  and name   HB1  )  3.0 1.2 0.5
assign (resid 24  and name  HA   )(resid   24  and name   HB2  )  3.0 1.2 0.5
assign (resid 24  and name  HA   )(resid   24  and name   HN   )  2.5 0.7 0.2
assign (resid 24  and name  HB1  )(resid   24  and name   HD#  )  3.0 1.2 0.5
assign (resid 24  and name  HB1  )(resid   24  and name   HE#  )  4.0 2.2 1.0
assign (resid 24  and name  HB1  )(resid   24  and name   HN   )  4.0 2.2 1.0
assign (resid 24  and name  HB2  )(resid   24  and name   HD#  )  3.0 1.2 0.5
assign (resid 24  and name  HB2  )(resid   24  and name   HE#  )  4.0 2.2 1.0
assign (resid 24  and name  HB2  )(resid   24  and name   HN   )  4.0 2.2 1.0
assign (resid 24  and name  HN   )(resid   24  and name   HD#  )  4.0 2.2 1.0
assign (resid 24  and name  HN   )(resid   24  and name   HE#  )  4.0 2.2 1.0
assign (resid 24  and name  HD#  )(resid   25  and name   HA  )  3.0 1.2 0.5 
assign (resid 24  and name  HD#  )(resid   25  and name   HN  )  4.0 2.2 1.0
assign (resid 24  and name  HA   )(resid   25  and name   HN   )  3.0 1.2 0.5
assign (resid 24  and name  HB1  )(resid   25  and name   HN   )  4.0 2.2 1.0
assign (resid 24  and name  HB2  )(resid   25  and name   HN   )  4.0 2.2 1.0
assign (resid 24  and name  HD#  )(resid   26  and name   HG#  )  3.0 1.2 0.5
assign (resid 24  and name  HD#  )(resid   26  and name   HA   )  4.0 2.2 1.0
assign (resid 24  and name  HD#  )(resid   26  and name   HB2  )  3.0 1.2 0.5 
assign (resid 24  and name  HD#  )(resid   26  and name   HB1  )  4.0 2.2 1.0 
assign (resid 24  and name  HD#  )(resid   26  and name   HN   )  3.0 1.2 0.5
assign (resid 24  and name  HE#  )(resid   26  and name   HG#  )  3.0 1.2 0.5
assign (resid 24  and name  HE#  )(resid   26  and name   HA   )  4.0 2.2 1.0
assign (resid 24  and name  HE#  )(resid   26  and name   HB1  )  3.0 1.2 0.5 
assign (resid 24  and name  HE#  )(resid   26  and name   HB2  )  3.0 1.2 0.5 
assign (resid 24  and name  HE#  )(resid   26  and name   HN   )  4.0 2.2 1.0
assign (resid 24  and name  HD#  )(resid   42  and name   HA   )  4.0 2.2 1.0
assign (resid 24  and name  HE#  )(resid   42  and name   HA   )  4.0 2.2 1.0
assign (resid 24  and name  HE#  )(resid   43  and name   HA#  )  4.0 2.2 1.0 
assign (resid 24  and name  HB1  )(resid   43  and name   HN   )  4.0 2.2 1.0
assign (resid 24  and name  HB2  )(resid   43  and name   HN   )  4.0 2.2 1.0
assign (resid 24  and name  HN   )(resid   43  and name   HN   )  3.0 1.2 0.5
assign (resid 24  and name  HN   )(resid   43  and name   O    )  2.1 0.6 0.2
assign (resid 24  and name  N    )(resid   43  and name   O    )  3.1 0.6 0.2
assign (resid 24  and name  O    )(resid   43  and name   HN   )  2.1 0.6 0.2
assign (resid 24  and name  O    )(resid   43  and name   N    )  3.1 0.6 0.2
assign (resid 24  and name  HD#  )(resid   44  and name   HA   )  4.0 2.2 1.0
assign (resid 24  and name  HD#  )(resid   44  and name   HN   )  4.0 2.2 1.0
assign (resid 24  and name  HE#  )(resid   44  and name   HA   )  4.0 2.2 1.0
assign (resid 24  and name  HE#  )(resid   44  and name   HN   )  4.0 2.2 1.0
assign (resid 24  and name  HN   )(resid   44  and name   HA   )  3.0 1.2 0.5
assign (resid 24  and name  HD#  )(resid   45  and name   HN   )  4.0 2.2 1.0 
assign (resid 24  and name  HN   )(resid   45  and name   HN   )  4.0 2.2 1.0 
assign (resid 24  and name  HB#  )(resid   45  and name   HN   )  4.0 2.2 1.0 
assign (resid 24  and name  HD#  )(resid   45  and name   HB#  )  3.0 1.2 1.0
assign (resid 24  and name  HE#  )(resid   45  and name   HB#  )  4.0 2.2 1.0
assign (resid 24  and name  HD#  )(resid   49  and name   HD1  )  4.0 2.2 1.0 
assign (resid 24  and name  HD#  )(resid   49  and name   HD2  )  4.0 2.2 1.0 
assign (resid 24  and name  HD#  )(resid   57  and name   HG1# )  4.0 2.2 1.0 
assign (resid 24  and name  HD#  )(resid   57  and name   HG2# )  4.0 2.2 1.0
assign (resid 24  and name  HA   )(resid   58  and name   HN   )  4.0 2.2 1.0
assign (resid 24  and name  HB1  )(resid   58  and name   HN   )  4.0 2.2 1.0
assign (resid 24  and name  HD#  )(resid   58  and name   HN   )  4.0 2.2 1.0 
assign (resid 24  and name  HB#  )(resid   59  and name   HA   )  3.0 1.2 0.5
assign (resid 24  and name  HA   )(resid   59  and name   HB1  )  4.0 2.2 1.0
assign (resid 24  and name  HA   )(resid   59  and name   HA   )  2.5 0.7 0.2
assign (resid 24  and name  HA   )(resid   60  and name   HN   )  3.0 1.2 0.5
assign (resid 24  and name  HN   )(resid   66  and name   HD21 )  4.0 2.2 1.0
assign (resid 24  and name  HN   )(resid   66  and name   HD22 )  4.0 2.2 1.0
assign (resid 25  and name  HB#  )(resid   25  and name   HN   )  4.0 2.2 1.0
assign (resid 25  and name  HB#  )(resid   25  and name   HA   )  3.0 1.2 0.5
assign (resid 25  and name  HG1  )(resid   25  and name   HA   )  3.0 1.2 0.5
assign (resid 25  and name  HG2  )(resid   25  and name   HA   )  3.0 1.2 0.5
assign (resid 25  and name  HG#  )(resid   25  and name   HN   )  4.0 2.2 1.0
assign (resid 25  and name  HA   )(resid   25  and name   HN   )  4.0 2.2 1.0
assign (resid 25  and name  HB#  )(resid   26  and name   HN   )  4.0 2.2 1.0
assign (resid 25  and name  HA   )(resid   26  and name   HA   )  4.0 2.2 1.0
assign (resid 25  and name  HA   )(resid   26  and name   HN   )  3.0 1.2 0.5
assign (resid 25  and name  HN   )(resid   26  and name   HN   )  4.0 2.2 1.0
assign (resid 25  and name  HA   )(resid   42  and name   HA   )  2.5 0.7 0.2
assign (resid 25  and name  HA   )(resid   42  and name   HD2# )  2.5 0.7 0.7
assign (resid 25  and name  HA   )(resid   43  and name   HN   )  3.0 1.2 0.5
assign (resid 25  and name  HN   )(resid   58  and name   HN   )  3.0 1.2 0.5
assign (resid 25  and name  HN   )(resid   58  and name   O    )  2.1 0.6 0.2
assign (resid 25  and name  N    )(resid   58  and name   O    )  3.1 0.6 0.2
assign (resid 25  and name  HN   )(resid   59  and name   HA   )  3.0 1.2 0.5 
assign (resid 26  and name  HE#  )(resid   26  and name   HN   )  4.0 2.2 1.0
assign (resid 26  and name  HG#  )(resid   26  and name   HN   )  4.0 2.2 1.0
assign (resid 26  and name  HA   )(resid   26  and name   HN   )  3.0 1.2 0.5
assign (resid 26  and name  HB1  )(resid   26  and name   HN   )  3.0 1.2 0.5
assign (resid 26  and name  HB2  )(resid   26  and name   HN   )  4.0 2.2 1.0
assign (resid 26  and name  HB1  )(resid   26  and name   HA   )  3.0 1.2 0.5
assign (resid 26  and name  HB2  )(resid   26  and name   HA   )  3.0 1.2 0.5
assign (resid 26  and name  HG#  )(resid   27  and name   HA   )  4.0 2.2 1.0 
assign (resid 26  and name  HG#  )(resid   27  and name   HN   )  3.0 1.2 0.5
assign (resid 26  and name  HA   )(resid   27  and name   HA   )  4.0 2.2 1.0
assign (resid 26  and name  HA   )(resid   27  and name   HN   )  3.0 1.2 0.5
assign (resid 26  and name  HB1  )(resid   27  and name   HN   )  4.0 2.2 1.0
assign (resid 26  and name  HB2  )(resid   27  and name   HN   )  4.0 2.2 1.0
assign (resid 26  and name  HN   )(resid   27  and name   HA   )  4.0 2.2 1.0
assign (resid 26  and name  HN   )(resid   27  and name   HN   )  4.0 2.2 1.0 
assign (resid 26  and name  HB1  )(resid   28  and name   HE3  )  4.0 2.2 1.0
assign (resid 26  and name  HB2  )(resid   28  and name   HE3  )  4.0 2.2 1.0
assign (resid 26  and name  HN   )(resid   40  and name   HA   )  4.0 2.2 1.0 
assign (resid 26  and name  HN   )(resid   41  and name   HB2  )  4.0 2.2 1.0 
assign (resid 26  and name  HN   )(resid   41  and name   HN   )  3.0 1.2 0.5 
assign (resid 26  and name  HN   )(resid   41  and name   O    )  2.1 0.6 0.2 
assign (resid 26  and name  N    )(resid   41  and name   O    )  3.1 0.6 0.2 
assign (resid 26  and name  O    )(resid   41  and name   HN   )  2.1 0.6 0.2 
assign (resid 26  and name  O    )(resid   41  and name   N    )  3.1 0.6 0.2 
assign (resid 26  and name  HN   )(resid   42  and name   HA   )  3.0 1.2 0.5
assign (resid 26  and name  HA   )(resid   56  and name   HN   )  4.0 2.2 1.0
assign (resid 26  and name  HA   )(resid   57  and name   HG1# )  4.0 2.2 1.0 
assign (resid 26  and name  HA   )(resid   57  and name   HG2# )  4.0 2.2 1.0
assign (resid 26  and name  HA   )(resid   57  and name   HA   )  2.5 0.7 0.2
assign (resid 26  and name  HA   )(resid   58  and name   HN   )  3.0 1.2 0.5
assign (resid 27  and name  HG#  )(resid   27  and name   HN   )  4.0 2.2 1.0
assign (resid 27  and name  HA   )(resid   27  and name   HB1  )  3.0 1.2 0.5
assign (resid 27  and name  HA   )(resid   27  and name   HB2  )  3.0 1.2 0.5
assign (resid 27  and name  HA   )(resid   27  and name   HG1  )  3.0 1.2 0.5
assign (resid 27  and name  HA   )(resid   27  and name   HG2  )  3.0 1.2 0.5
assign (resid 27  and name  HA   )(resid   27  and name   HN   )  3.0 1.2 0.5
assign (resid 27  and name  HB1  )(resid   27  and name   HN   )  3.0 1.2 0.5
assign (resid 27  and name  HB2  )(resid   27  and name   HN   )  4.0 2.2 1.0
assign (resid 27  and name  HA   )(resid   28  and name   HB1  )  4.0 2.2 1.0
assign (resid 27  and name  HA   )(resid   28  and name   HB2  )  4.0 2.2 1.0
assign (resid 27  and name  HA   )(resid   28  and name   HA   )  4.0 2.2 1.0
assign (resid 27  and name  HA   )(resid   28  and name   HD1  )  4.0 2.2 1.0
assign (resid 27  and name  HA   )(resid   28  and name   HN   )  3.0 1.2 0.5
assign (resid 27  and name  HB1  )(resid   28  and name   HN   )  4.0 2.2 1.0
assign (resid 27  and name  HB2  )(resid   28  and name   HN   )  4.0 2.2 1.0
assign (resid 27  and name  HG1  )(resid   28  and name   HN   )  4.0 2.2 1.0
assign (resid 27  and name  HG2  )(resid   28  and name   HN   )  4.0 2.2 1.0
assign (resid 27  and name  HN   )(resid   28  and name   HN   )  4.0 2.2 1.0
assign (resid 27  and name  HA   )(resid   38  and name   HB1  )  4.0 2.2 1.0
assign (resid 27  and name  HA   )(resid   38  and name   HB2  )  4.0 2.2 1.0
assign (resid 27  and name  HA   )(resid   38  and name   HG#  )  4.0 2.2 1.0
assign (resid 27  and name  HA   )(resid   39  and name   HG#  )  4.0 2.2 1.5
assign (resid 27  and name  HA   )(resid   39  and name   HB   )  4.0 2.2 1.0
assign (resid 27  and name  HA   )(resid   40  and name   HG1# )  4.0 2.2 1.0 
assign (resid 27  and name  HA   )(resid   40  and name   HG2# )  4.0 2.2 1.0
assign (resid 27  and name  HA   )(resid   40  and name   HA   )  3.0 1.2 0.5
assign (resid 27  and name  HG1  )(resid   40  and name   HA   )  3.0 1.2 0.5
assign (resid 27  and name  HG1  )(resid   40  and name   HG2# )  4.0 2.2 1.0 
assign (resid 27  and name  HG2  )(resid   40  and name   HA   )  3.0 1.2 0.5
assign (resid 27  and name  HG2  )(resid   40  and name   HG2# )  4.0 2.2 1.0
assign (resid 27  and name  HA   )(resid   41  and name   HN   )  3.0 1.2 0.5
assign (resid 27  and name  HN   )(resid   41  and name   HB2  )  4.0 2.2 1.0 
assign (resid 27  and name  HN   )(resid   56  and name   HN   )  3.0 1.2 0.5 
assign (resid 27  and name  HN   )(resid   57  and name   HG1# )  4.0 2.2 1.0
assign (resid 27  and name  HN   )(resid   57  and name   HG2# )  4.0 2.2 1.0
assign (resid 27  and name  HN   )(resid   57  and name   HA   )  3.0 1.2 0.5
assign (resid 28  and name  HA   )(resid   28  and name   HB1  )  2.5 0.7 0.2
assign (resid 28  and name  HA   )(resid   28  and name   HB2  )  2.5 0.7 0.2
assign (resid 28  and name  HA   )(resid   28  and name   HN   )  4.0 2.2 1.0
assign (resid 28  and name  HB1  )(resid   28  and name   HN   )  4.0 2.2 1.0
assign (resid 28  and name  HB2  )(resid   28  and name   HN   )  4.0 2.2 1.0
assign (resid 28  and name  HD1  )(resid   28  and name   HA   )  4.0 2.2 1.0
assign (resid 28  and name  HE3  )(resid   28  and name   HN   )  4.0 2.2 1.0
assign (resid 28  and name  HA   )(resid   29  and name   HA   )  4.0 2.2 1.0
assign (resid 28  and name  HA   )(resid   29  and name   HN   )  3.0 1.2 0.5
assign (resid 28  and name  HB1  )(resid   29  and name   HN   )  3.0 1.2 0.5
assign (resid 28  and name  HB2  )(resid   29  and name   HN   )  3.0 1.2 0.5
assign (resid 28  and name  HD1  )(resid   29  and name   HN   )  4.0 2.2 1.0 
assign (resid 28  and name  HE3  )(resid   29  and name   HN   )  4.0 2.2 1.0
assign (resid 28  and name  HN   )(resid   29  and name   HN   )  4.0 2.2 1.0
assign (resid 28  and name  HE1  )(resid   30  and name   HA   )  4.0 2.2 1.0
assign (resid 28  and name  HE1  )(resid   30  and name   HB#  )  4.0 2.2 1.0
assign (resid 28  and name  HN   )(resid   38  and name   HB2  )  4.0 2.2 1.0
assign (resid 28  and name  HN   )(resid   38  and name   HG#  )  4.0 2.2 1.0
assign (resid 28  and name  HN   )(resid   38  and name   HA   )  4.0 2.2 1.0 
assign (resid 28  and name  HD1  )(resid   39  and name   HG1# )  4.0 2.2 1.0 
assign (resid 28  and name  HD1  )(resid   39  and name   HG2# )  4.0 2.2 1.0 
assign (resid 28  and name  HD1  )(resid   39  and name   HB   )  4.0 2.2 1.0 
assign (resid 28  and name  HE1  )(resid   39  and name   HG1# )  4.0 2.2 1.0 
assign (resid 28  and name  HE1  )(resid   39  and name   HG2# )  4.0 2.2 1.0 
assign (resid 28  and name  HE1  )(resid   39  and name   HB   )  4.0 2.2 1.0 
assign (resid 28  and name  HN   )(resid   39  and name   HG#  )  4.0 2.2 1.0
assign (resid 28  and name  HN   )(resid   39  and name   HB   )  4.0 2.2 1.0 
assign (resid 28  and name  HZ2  )(resid   39  and name   HG1# )  4.0 2.2 1.0 
assign (resid 28  and name  HZ2  )(resid   39  and name   HG2# )  4.0 2.2 1.0 
assign (resid 28  and name  HZ2  )(resid   39  and name   HB   )  4.0 2.2 1.0
assign (resid 28  and name  HN   )(resid   39  and name   HN   )  4.0 2.2 1.0 
assign (resid 28  and name  HZ3  )(resid   41  and name   HB2  )  4.0 2.2 1.0
assign (resid 28  and name  HE1  )(resid   41  and name   HB1  )  4.0 2.2 1.0
assign (resid 28  and name  HE1  )(resid   41  and name   HB2  )  4.0 2.2 1.0
assign (resid 28  and name  HB1  )(resid   55  and name   HA   )  4.0 2.2 1.0
assign (resid 28  and name  HB2  )(resid   55  and name   HA   )  4.0 2.2 1.0
assign (resid 28  and name  HA   )(resid   56  and name   HN   )  4.0 2.2 1.0
assign (resid 29  and name  HA   )(resid   29  and name   HN   )  4.0 2.2 1.0
assign (resid 29  and name  HB1  )(resid   29  and name   HA   )  3.0 1.2 0.5
assign (resid 29  and name  HB2  )(resid   29  and name   HA   )  3.0 1.2 0.5
assign (resid 29  and name  HB1  )(resid   29  and name   HN   )  3.0 1.2 0.5
assign (resid 29  and name  HB2  )(resid   29  and name   HN   )  3.0 1.2 0.5
assign (resid 29  and name  HB1  )(resid   30  and name   HN   )  4.0 2.2 1.0
assign (resid 29  and name  HB2  )(resid   30  and name   HN   )  4.0 2.2 1.0
assign (resid 29  and name  HA   )(resid   30  and name   HA   )  4.0 2.2 1.0
assign (resid 29  and name  HA   )(resid   30  and name   HN   )  3.0 1.2 0.5
assign (resid 29  and name  CB   )(resid   33  and name   SG   )  3.0 0.1 0.1
assign (resid 29  and name  HA   )(resid   33  and name   HB#  )  4.0 2.2 1.0 
assign (resid 29  and name  SG   )(resid   33  and name   CB   )  3.0 0.1 0.1
assign (resid 29  and name  SG   )(resid   33  and name   SG   )  2.0 0.1 0.1
assign (resid 29  and name  HA   )(resid   34  and name   HN   )  4.0 2.2 1.0
assign (resid 29  and name  HA   )(resid   38  and name   HA   )  3.0 1.2 0.5
assign (resid 29  and name  HA   )(resid   38  and name   HN   )  4.0 2.2 1.0 
assign (resid 29  and name  HB1  )(resid   38  and name   HA   )  4.0 2.2 1.0 
assign (resid 29  and name  HB2  )(resid   38  and name   HA   )  4.0 2.2 1.0 
assign (resid 29  and name  HN   )(resid   38  and name   HB2  )  4.0 2.2 1.0 
assign (resid 29  and name  HN   )(resid   38  and name   HG#  )  4.0 2.2 1.0 
assign (resid 29  and name  HA   )(resid   39  and name   HG#  )  3.0 1.2 1.0
assign (resid 29  and name  HA   )(resid   39  and name   HN   )  4.0 2.2 1.0
assign (resid 30  and name  HA   )(resid   30  and name   HB1  )  3.0 1.2 0.5
assign (resid 30  and name  HA   )(resid   30  and name   HB2  )  3.0 1.2 0.5
assign (resid 30  and name  HA   )(resid   30  and name   HN   )  4.0 2.2 1.0
assign (resid 30  and name  HB1  )(resid   30  and name   HN   )  4.0 2.2 1.0
assign (resid 30  and name  HB2  )(resid   30  and name   HN   )  4.0 2.2 1.0
assign (resid 30  and name  HA   )(resid   31  and name   HN   )  4.0 2.2 1.0
assign (resid 30  and name  HB1  )(resid   31  and name   HN   )  4.0 2.2 1.0
assign (resid 30  and name  HB2  )(resid   31  and name   HN   )  4.0 2.2 1.0
assign (resid 30  and name  HN   )(resid   33  and name   HB#  )  4.0 2.2 1.0
assign (resid 30  and name  HN   )(resid   34  and name   HN   )  4.0 2.2 1.0
assign (resid 30  and name  HN   )(resid   38  and name   HA   )  4.0 2.2 1.0
assign (resid 30  and name  HA   )(resid   39  and name   HG#  )  4.0 2.2 1.0
assign (resid 30  and name  HB1  )(resid   39  and name   HG#  )  4.0 2.2 1.0 
assign (resid 30  and name  HB2  )(resid   39  and name   HG#  )  4.0 2.2 1.0 
assign (resid 30  and name  HN   )(resid   39  and name   HG#  )  4.0 2.2 1.0
assign (resid 30  and name  HN   )(resid   39  and name   HN   )  4.0 2.2 1.0
assign (resid 31  and name  HB#  )(resid   31  and name   HN   )  4.0 2.2 1.0
assign (resid 31  and name  HA   )(resid   31  and name   HN   )  3.0 1.2 0.5
assign (resid 31  and name  HB#  )(resid   32  and name   HD#  )  4.0 2.2 1.0
assign (resid 31  and name  HB#  )(resid   32  and name   HE#  )  4.0 2.2 1.0
assign (resid 31  and name  HB#  )(resid   32  and name   HN   )  4.0 2.2 1.0
assign (resid 31  and name  HA   )(resid   32  and name   HN   )  4.0 2.2 1.0
assign (resid 31  and name  HN   )(resid   32  and name   HN   )  4.0 2.2 1.0
assign (resid 32  and name  HB1  )(resid   32  and name   HN   )  4.0 2.2 1.0
assign (resid 32  and name  HB2  )(resid   32  and name   HN   )  4.0 2.2 1.0
assign (resid 32  and name  HN   )(resid   34  and name   HN   )  4.0 2.2 1.0
assign (resid 33  and name  HA   )(resid   33  and name   HB1  )  4.0 2.2 1.0
assign (resid 33  and name  HA   )(resid   33  and name   HB2  )  4.0 2.2 1.0
assign (resid 34  and name  HA   )(resid   34  and name   HN   )  4.0 2.2 1.0 
assign (resid 34  and name  HB1  )(resid   34  and name   HA   )  4.0 2.2 1.0 
assign (resid 34  and name  HB1  )(resid   34  and name   HN   )  4.0 2.2 1.0 
assign (resid 34  and name  HB2  )(resid   34  and name   HA   )  4.0 2.2 1.0 
assign (resid 34  and name  HB2  )(resid   34  and name   HN   )  4.0 2.2 1.0
assign (resid 34  and name  HN   )(resid   36  and name   HN   )  4.0 2.2 1.0
assign (resid 34  and name  HN   )(resid   37  and name   HN   )  4.0 2.2 1.0 
assign (resid 35  and name  HA   )(resid   35  and name   HN   )  4.0 2.2 1.0 
assign (resid 35  and name  HB1  )(resid   35  and name   HA   )  4.0 2.2 1.0 
assign (resid 35  and name  HB1  )(resid   35  and name   HN   )  4.0 2.2 1.0 
assign (resid 35  and name  HB2  )(resid   35  and name   HA   )  4.0 2.2 1.0 
assign (resid 35  and name  HB2  )(resid   35  and name   HN   )  4.0 2.2 1.0 
assign (resid 35  and name  HB#  )(resid   36  and name   HN   )  4.0 2.2 1.0 
assign (resid 35  and name  HA   )(resid   36  and name   HN   )  4.0 2.2 1.0 
assign (resid 35  and name  HN   )(resid   36  and name   HN   )  4.0 2.2 1.0 
assign (resid 36  and name  HB1  )(resid   36  and name   HN   )  4.0 2.2 1.0 
assign (resid 36  and name  HB2  )(resid   36  and name   HN   )  3.0 1.2 0.5 
assign (resid 36  and name  HG#  )(resid   36  and name   HN   )  4.0 2.2 1.0 
assign (resid 36  and name  HA   )(resid   36  and name   HN   )  4.0 2.2 1.0 
assign (resid 36  and name  HN   )(resid   37  and name   HN   )  3.0 1.2 0.5 
assign (resid 37  and name  HN   )(resid   37  and name   HA#  )  3.0 1.2 0.5
assign (resid 37  and name  HA1  )(resid   38  and name   HN   )  3.0 1.2 0.5
assign (resid 37  and name  HA2  )(resid   38  and name   HN   )  3.0 1.2 0.5
assign (resid 37  and name  HN   )(resid   38  and name   HN   )  4.0 2.2 1.0
assign (resid 38  and name  HB2  )(resid   38  and name   HN   )  3.0 1.2 0.5
assign (resid 38  and name  HG#  )(resid   38  and name   HN   )  3.0 1.2 0.5
assign (resid 38  and name  HA   )(resid   38  and name   HN   )  4.0 2.2 1.0
assign (resid 38  and name  HA   )(resid   38  and name   HE#  )  4.0 2.2 1.0
assign (resid 38  and name  HB1  )(resid   39  and name   HN   )  4.0 2.2 1.0
assign (resid 38  and name  HG#  )(resid   39  and name   HN   )  4.0 2.2 1.0
assign (resid 38  and name  HA   )(resid   39  and name   HN   )  3.0 1.2 0.5
assign (resid 38  and name  HA   )(resid   39  and name   HG#  )  4.0 2.2 1.5
assign (resid 38  and name  HN   )(resid   39  and name   HN   )  4.0 2.2 1.0
assign (resid 38  and name  HN   )(resid   40  and name   HG2# )  4.0 2.2 1.0
assign (resid 39  and name  HG#  )(resid   39  and name   HN   )  3.0 1.2 1.0
assign (resid 39  and name  HA   )(resid   39  and name   HN   )  4.0 2.2 1.0 
assign (resid 39  and name  HB   )(resid   39  and name   HN   )  4.0 2.2 1.0
assign (resid 39  and name  HG1# )(resid   40  and name   HN   )  4.0 2.2 1.0
assign (resid 39  and name  HG2# )(resid   40  and name   HN   )  4.0 2.2 1.0
assign (resid 39  and name  HA   )(resid   40  and name   HN   )  4.0 2.2 1.0
assign (resid 39  and name  HB   )(resid   40  and name   HN   )  4.0 2.2 1.0
assign (resid 39  and name  HG#  )(resid   41  and name   HN   )  4.0 2.2 1.5 
assign (resid 40  and name  HG1# )(resid   40  and name   HN   )  4.0 2.2 1.0
assign (resid 40  and name  HG2# )(resid   40  and name   HN   )  4.0 2.2 1.0
assign (resid 40  and name  HA   )(resid   40  and name   HN   )  3.0 1.2 0.5
assign (resid 40  and name  HG1# )(resid   41  and name   HN   )  4.0 2.2 1.0
assign (resid 40  and name  HG2# )(resid   41  and name   HN   )  3.0 1.2 1.0
assign (resid 40  and name  HA   )(resid   41  and name   HN   )  2.5 0.7 0.2
assign (resid 40  and name  HB   )(resid   41  and name   HN   )  4.0 2.2 1.0
assign (resid 40  and name  HB   )(resid   41  and name   HA   )  4.0 2.2 1.0
assign (resid 40  and name  HN   )(resid   41  and name   HA   )  4.0 2.2 1.0
assign (resid 40  and name  HN   )(resid   41  and name   HB1  )  4.0 2.2 1.0 
assign (resid 40  and name  HN   )(resid   41  and name   HB2  )  4.0 2.2 1.0 
assign (resid 40  and name  HG1# )(resid   68  and name   HA   )  3.0 1.2 1.0 
assign (resid 40  and name  HG1# )(resid   68  and name   HE1  )  4.0 2.2 1.0
assign (resid 40  and name  HG2# )(resid   68  and name   HD2  )  4.0 2.2 1.0
assign (resid 40  and name  HG2# )(resid   68  and name   HE1  )  4.0 2.2 1.0
assign (resid 40  and name  HB   )(resid   68  and name   HD2  )  4.0 2.2 1.0
assign (resid 40  and name  HG1# )(resid   69  and name   HD1  )  4.0 2.2 1.0 
assign (resid 40  and name  HG1# )(resid   69  and name   HD2  )  4.0 2.2 1.0 
assign (resid 40  and name  HG2# )(resid   69  and name   HD1  )  4.0 2.2 1.0 
assign (resid 40  and name  HG2# )(resid   69  and name   HD2  )  4.0 2.2 1.0 
assign (resid 41  and name  HA   )(resid   42  and name   HN   )  3.0 1.2 0.5 
assign (resid 41  and name  HB1  )(resid   42  and name   HN   )  4.0 2.2 1.0 
assign (resid 41  and name  HB2  )(resid   42  and name   HN   )  4.0 2.2 1.0 
assign (resid 41  and name  HN   )(resid   42  and name   HD1# )  4.0 2.2 1.0 
assign (resid 42  and name  HD1# )(resid   42  and name   HN   )  4.0 2.2 1.0
assign (resid 42  and name  HD2# )(resid   42  and name   HN   )  4.0 2.2 1.0
assign (resid 42  and name  HA   )(resid   42  and name   HN   )  4.0 2.2 1.0
assign (resid 42  and name  HB1  )(resid   42  and name   HN   )  4.0 2.2 1.0
assign (resid 42  and name  HB2  )(resid   42  and name   HN   )  4.0 2.2 1.0
assign (resid 42  and name  HG   )(resid   42  and name   HN   )  4.0 2.2 1.0
assign (resid 42  and name  HB#  )(resid   42  and name   HA   )  3.0 1.2 0.5
assign (resid 42  and name  HG   )(resid   42  and name   HA   )  3.0 1.2 0.5
assign (resid 42  and name  HD1# )(resid   42  and name   HA   )  4.0 2.2 1.0
assign (resid 42  and name  HD2# )(resid   42  and name   HA   )  4.0 2.2 1.0
assign (resid 42  and name  HB#  )(resid   43  and name   HN   )  4.0 2.2 1.0
assign (resid 42  and name  HD1# )(resid   43  and name   HN   )  4.0 2.2 1.0
assign (resid 42  and name  HD2# )(resid   43  and name   HN   )  3.0 1.2 1.0
assign (resid 42  and name  HA   )(resid   43  and name   HN   )  3.0 1.2 0.5
assign (resid 42  and name  HB#  )(resid   66  and name   HD21 )  4.0 2.2 1.0
assign (resid 42  and name  HB#  )(resid   66  and name   HD22 )  4.0 2.2 1.0
assign (resid 42  and name  HD1# )(resid   66  and name   HD21 )  4.0 2.2 1.0
assign (resid 42  and name  HD1# )(resid   66  and name   HD22 )  4.0 2.2 1.0
assign (resid 42  and name  HD2# )(resid   66  and name   HD21 )  4.0 2.2 1.0
assign (resid 42  and name  HD2# )(resid   66  and name   HD22 )  4.0 2.2 1.0
assign (resid 42  and name  HD#  )(resid   68  and name   HN   )  4.0 2.2 1.5
assign (resid 43  and name  HA1  )(resid   43  and name   HN   )  3.0 1.2 0.5
assign (resid 43  and name  HA2  )(resid   43  and name   HN   )  3.0 1.2 0.5
assign (resid 43  and name  HA1  )(resid   44  and name   HA   )  4.0 2.2 1.0
assign (resid 43  and name  HA1  )(resid   44  and name   HN   )  3.0 1.2 0.5
assign (resid 43  and name  HA2  )(resid   44  and name   HA   )  4.0 2.2 1.0
assign (resid 43  and name  HA2  )(resid   44  and name   HN   )  3.0 1.2 0.5
assign (resid 43  and name  HN   )(resid   44  and name   HN   )  4.0 2.2 1.0
assign (resid 43  and name  HN   )(resid   66  and name   HD21 )  4.0 2.2 1.0
assign (resid 43  and name  HN   )(resid   66  and name   HD22 )  4.0 2.2 1.0
assign (resid 43  and name  HN   )(resid   66  and name   HB1  )  4.0 2.2 1.0
assign (resid 43  and name  HN   )(resid   66  and name   HB2  )  4.0 2.2 1.0
assign (resid 44  and name  HA   )(resid   44  and name   HN   )  3.0 1.2 0.5
assign (resid 44  and name  HB1  )(resid   44  and name   HA   )  3.0 1.2 0.5
assign (resid 44  and name  HB2  )(resid   44  and name   HA   )  3.0 1.2 0.5
assign (resid 44  and name  HB1  )(resid   44  and name   HN   )  3.0 1.2 0.5
assign (resid 44  and name  HB2  )(resid   44  and name   HN   )  3.0 1.2 0.5
assign (resid 44  and name  HA   )(resid   45  and name   HB#  )  4.0 2.2 1.0
assign (resid 44  and name  HA   )(resid   45  and name   HA   )  4.0 2.2 1.0
assign (resid 44  and name  HA   )(resid   45  and name   HN   )  2.5 0.7 0.2
assign (resid 44  and name  HB1  )(resid   45  and name   HN   )  3.0 1.2 0.5
assign (resid 44  and name  HB2  )(resid   45  and name   HN   )  3.0 1.2 0.5
assign (resid 44  and name  HN   )(resid   45  and name   HN   )  4.0 2.2 1.0
assign (resid 45  and name  HB#  )(resid   45  and name   HN   )  3.0 1.2 0.5
assign (resid 45  and name  HA   )(resid   45  and name   HN   )  2.5 0.7 0.2
assign (resid 45  and name  HB#  )(resid   46  and name   HN   )  3.0 1.2 1.0
assign (resid 45  and name  HA   )(resid   46  and name   HN   )  3.0 1.2 0.5
assign (resid 45  and name  HN   )(resid   46  and name   HN   )  4.0 2.2 1.0
assign (resid 45  and name  HB#  )(resid   47  and name   HN   )  4.0 2.2 1.0
assign (resid 45  and name  HA   )(resid   47  and name   HN   )  4.0 2.2 1.0
assign (resid 45  and name  HB#  )(resid   48  and name   HN   )  4.0 2.2 1.0
assign (resid 45  and name  HA   )(resid   49  and name   HG#  )  4.0 2.2 1.0
assign (resid 46  and name  HB#  )(resid   46  and name   HA   )  2.5 0.7 0.2
assign (resid 46  and name  HB#  )(resid   46  and name   HN   )  4.0 2.2 1.0
assign (resid 46  and name  HA   )(resid   46  and name   HN   )  4.0 2.2 1.0
assign (resid 46  and name  HB#  )(resid   47  and name   HN   )  3.0 1.2 1.0
assign (resid 46  and name  HA   )(resid   47  and name   HN   )  4.0 2.2 1.0
assign (resid 46  and name  HN   )(resid   47  and name   HN   )  3.0 1.2 0.5
assign (resid 47  and name  HG2# )(resid   47  and name   HN   )  3.0 1.2 1.0
assign (resid 47  and name  HA   )(resid   47  and name   HB   )  2.5 0.7 0.2
assign (resid 47  and name  HA   )(resid   47  and name   HN   )  3.0 1.2 0.5
assign (resid 47  and name  HB   )(resid   47  and name   HN   )  4.0 2.2 1.0
assign (resid 47  and name  HG2# )(resid   48  and name   HN   )  4.0 2.2 1.0
assign (resid 47  and name  HA   )(resid   48  and name   HN   )  4.0 2.2 1.0
assign (resid 47  and name  HN   )(resid   48  and name   HA   )  4.0 2.2 1.0
assign (resid 47  and name  HB   )(resid   48  and name   HN   )  4.0 2.2 1.0
assign (resid 47  and name  HN   )(resid   48  and name   HN   )  4.0 2.2 1.0
assign (resid 48  and name  HA   )(resid   48  and name   HN   )  3.0 1.2 0.5
assign (resid 48  and name  HA   )(resid   49  and name   HD1  )  4.0 2.2 1.0 
assign (resid 48  and name  HA   )(resid   49  and name   HD2  )  4.0 2.2 1.0 
assign (resid 48  and name  CB   )(resid   59  and name   SG   )  3.0 0.1 0.1
assign (resid 48  and name  SG   )(resid   59  and name   CB   )  3.0 0.1 0.1
assign (resid 48  and name  SG   )(resid   59  and name   SG   )  2.0 0.1 0.1
assign (resid 49  and name  HA   )(resid   49  and name   HB1  )  4.0 2.2 1.0
assign (resid 49  and name  HA   )(resid   49  and name   HB2  )  4.0 2.2 1.0
assign (resid 49  and name  HA   )(resid   49  and name   HG1  )  4.0 2.2 1.0
assign (resid 49  and name  HA   )(resid   49  and name   HG2  )  4.0 2.2 1.0
assign (resid 49  and name  HG1  )(resid   49  and name   HD1  )  4.0 2.2 1.0
assign (resid 49  and name  HG1  )(resid   49  and name   HD2  )  4.0 2.2 1.0
assign (resid 49  and name  HG2  )(resid   49  and name   HD1  )  4.0 2.2 1.0
assign (resid 49  and name  HG2  )(resid   49  and name   HD2  )  4.0 2.2 1.0
assign (resid 49  and name  HB#  )(resid   50  and name   HN   )  3.0 1.2 0.5
assign (resid 49  and name  HA   )(resid   50  and name   HN   )  3.0 1.2 0.5
assign (resid 49  and name  HB#  )(resid   57  and name   HG2# )  4.0 2.2 1.0
assign (resid 49  and name  HD#  )(resid   57  and name   HG2# )  4.0 2.2 1.0
assign (resid 50  and name  HB#  )(resid   50  and name   HN   )  3.0 1.2 0.5
assign (resid 50  and name  HA   )(resid   50  and name   HN   )  3.0 1.2 0.5
assign (resid 50  and name  HB#  )(resid   51  and name   HN   )  3.0 1.2 0.5
assign (resid 50  and name  HA   )(resid   51  and name   HN   )  3.0 1.2 0.5
assign (resid 50  and name  HN   )(resid   51  and name   HN   )  4.0 2.2 1.0
assign (resid 51  and name  HB#  )(resid   51  and name   HN   )  4.0 2.2 1.0
assign (resid 51  and name  HG#  )(resid   51  and name   HN   )  4.0 2.2 1.0
assign (resid 51  and name  HA   )(resid   51  and name   HN   )  3.0 1.2 0.5
assign (resid 51  and name  HA   )(resid   52  and name   HN   )  2.5 0.7 0.2
assign (resid 52  and name  HA   )(resid   52  and name   HN   )  4.0 2.2 1.0
assign (resid 52  and name  HN   )(resid   53  and name   HB#  )  4.0 2.2 1.0
assign (resid 52  and name  HN   )(resid   53  and name   HD1  )  4.0 2.2 1.0
assign (resid 52  and name  HN   )(resid   53  and name   HD2  )  4.0 2.2 1.0
assign (resid 52  and name  HA   )(resid   53  and name   HD1  )  4.0 2.2 1.0
assign (resid 52  and name  HA   )(resid   53  and name   HD2  )  4.0 2.2 1.0
assign (resid 52  and name  HN   )(resid   55  and name   HN   )  4.0 2.2 1.0
assign (resid 52  and name  HN   )(resid   55  and name   HB2  )  4.0 2.2 1.0
assign (resid 53  and name  HA   )(resid   53  and name   HB1  )  4.0 2.2 1.0
assign (resid 53  and name  HA   )(resid   53  and name   HB2  )  4.0 2.2 1.0
assign (resid 53  and name  HA   )(resid   53  and name   HG#  )  4.0 2.2 1.0
assign (resid 53  and name  HA   )(resid   54  and name   HE#  )  4.0 2.2 1.0
assign (resid 53  and name  HB#  )(resid   54  and name   HN   )  4.0 2.2 1.0
assign (resid 53  and name  HB#  )(resid   54  and name   HD#  )  4.0 2.2 1.0
assign (resid 53  and name  HD#  )(resid   54  and name   HD#  )  4.0 2.2 1.0
assign (resid 53  and name  HD#  )(resid   54  and name   HE#  )  4.0 2.2 1.0
assign (resid 53  and name  HD#  )(resid   54  and name   HN   )  4.0 2.2 1.0
assign (resid 53  and name  HG#  )(resid   54  and name   HN   )  4.0 2.2 1.0
assign (resid 53  and name  HA   )(resid   54  and name   HN   )  3.0 1.2 0.5
assign (resid 53  and name  HA   )(resid   55  and name   HN   )  4.0 2.2 1.0
assign (resid 54  and name  HB#  )(resid   54  and name   HN   )  4.0 2.2 1.0
assign (resid 54  and name  HD#  )(resid   54  and name   HB1  )  4.0 2.2 1.0
assign (resid 54  and name  HD#  )(resid   54  and name   HB2  )  4.0 2.2 1.0
assign (resid 54  and name  HA   )(resid   54  and name   HN   )  4.0 2.2 1.0
assign (resid 54  and name  HE#  )(resid   55  and name   HN   )  4.0 2.2 1.0
assign (resid 54  and name  HB#  )(resid   55  and name   HN   )  4.0 2.2 1.0
assign (resid 54  and name  HA   )(resid   55  and name   HN   )  4.0 2.2 1.0
assign (resid 54  and name  HN   )(resid   55  and name   HN   )  4.0 2.2 1.0
assign (resid 55  and name  HB2  )(resid   55  and name   HN   )  3.0 1.2 0.5
assign (resid 55  and name  HA   )(resid   55  and name   HN   )  3.0 1.2 0.5
assign (resid 55  and name  HA   )(resid   55  and name   HB#  )  3.0 1.2 0.5
assign (resid 55  and name  HB2  )(resid   56  and name   HN   )  4.0 2.2 1.0
assign (resid 55  and name  HG#  )(resid   56  and name   HN   )  4.0 2.2 1.0
assign (resid 55  and name  HA   )(resid   56  and name   HN   )  4.0 2.2 1.0
assign (resid 55  and name  HN   )(resid   56  and name   HN   )  4.0 2.2 1.0
assign (resid 56  and name  HG#  )(resid   56  and name   HN   )  4.0 2.2 1.0
assign (resid 56  and name  HA   )(resid   56  and name   HN   )  4.0 2.2 1.0
assign (resid 56  and name  HB1  )(resid   56  and name   HN   )  4.0 2.2 1.0
assign (resid 56  and name  HB2  )(resid   56  and name   HN   )  4.0 2.2 1.0
assign (resid 56  and name  HA   )(resid   57  and name   HN   )  4.0 2.2 1.0
assign (resid 56  and name  HB1  )(resid   57  and name   HN   )  4.0 2.2 1.0
assign (resid 56  and name  HB2  )(resid   57  and name   HN   )  4.0 2.2 1.0
assign (resid 56  and name  HN   )(resid   57  and name   HN   )  4.0 2.2 1.0
assign (resid 57  and name  HG1# )(resid   57  and name   HN   )  4.0 2.2 1.0
assign (resid 57  and name  HG2# )(resid   57  and name   HN   )  4.0 2.2 1.0
assign (resid 57  and name  HG1# )(resid   57  and name   HA   )  3.0 1.2 0.5
assign (resid 57  and name  HG2# )(resid   57  and name   HA   )  3.0 1.2 0.5
assign (resid 57  and name  HB   )(resid   57  and name   HA   )  3.0 1.2 0.5
assign (resid 57  and name  HA   )(resid   57  and name   HN   )  4.0 2.2 1.0
assign (resid 57  and name  HB   )(resid   57  and name   HN   )  3.0 1.2 0.5
assign (resid 57  and name  HG1# )(resid   58  and name   HN   )  4.0 2.2 1.0
assign (resid 57  and name  HG2# )(resid   58  and name   HN   )  3.0 1.2 1.0
assign (resid 57  and name  HA   )(resid   58  and name   HN   )  2.5 0.7 0.2
assign (resid 57  and name  HB   )(resid   58  and name   HN   )  4.0 2.2 1.0
assign (resid 57  and name  HN   )(resid   58  and name   HN   )  4.0 2.2 1.0
assign (resid 58  and name  HG2# )(resid   58  and name   HN   )  4.0 2.2 1.0
assign (resid 58  and name  HA   )(resid   58  and name   HN   )  3.0 1.2 0.5
assign (resid 58  and name  HB   )(resid   58  and name   HN   )  3.0 1.2 0.5
assign (resid 58  and name  HG2# )(resid   59  and name   HN   )  4.0 2.2 1.0
assign (resid 59  and name  HA   )(resid   59  and name   HN   )  4.0 2.2 1.0
assign (resid 59  and name  HB1  )(resid   59  and name   HN   )  4.0 2.2 1.0
assign (resid 59  and name  HB2  )(resid   59  and name   HN   )  4.0 2.2 1.0
assign (resid 59  and name  HB1  )(resid   60  and name   HA   )  3.0 1.2 0.5 
assign (resid 59  and name  HA   )(resid   60  and name   HA   )  4.0 2.2 1.0
assign (resid 59  and name  HA   )(resid   60  and name   HN   )  3.0 1.2 0.5
assign (resid 59  and name  HB2  )(resid   60  and name   HN   )  3.0 1.2 0.5
assign (resid 59  and name  HB1  )(resid   60  and name   HN   )  4.0 2.2 1.0
assign (resid 60  and name  HA   )(resid   60  and name   HB1  )  3.0 1.2 0.5
assign (resid 60  and name  HA   )(resid   60  and name   HB2  )  3.0 1.2 0.5
assign (resid 60  and name  HA   )(resid   60  and name   HN   )  3.0 1.2 0.5
assign (resid 60  and name  HB1  )(resid   60  and name   HN   )  4.0 2.2 1.0
assign (resid 60  and name  HB2  )(resid   60  and name   HN   )  4.0 2.2 1.0
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assign (resid 60  and name  HB2  )(resid   61  and name   HN   )  4.0 2.2 1.0
assign (resid 60  and name  HA   )(resid   61  and name   HB#  )  4.0 2.2 1.0
assign (resid 60  and name  HA   )(resid   61  and name   HN   )  3.0 1.2 0.5
assign (resid 60  and name  HB#  )(resid   62  and name   HN   )  4.0 2.2 1.0
assign (resid 60  and name  HA   )(resid   62  and name   HN   )  4.0 2.2 1.0
assign (resid 60  and name  CB   )(resid   65  and name   SG   )  3.0 0.1 0.1
assign (resid 60  and name  SG   )(resid   65  and name   CB   )  3.0 0.1 0.1
assign (resid 60  and name  SG   )(resid   65  and name   SG   )  2.0 0.1 0.1
assign (resid 60  and name  HB#  )(resid   66  and name   HD2# )  4.0 2.2 1.0
assign (resid 60  and name  HA   )(resid   66  and name   HD21 )  4.0 2.2 1.0
assign (resid 60  and name  HA   )(resid   66  and name   HD22 )  4.0 2.2 1.0
assign (resid 60  and name  HB#  )(resid   66  and name   HN   )  4.0 2.2 1.0
assign (resid 61  and name  HA   )(resid   61  and name   HB1  )  2.5 0.7 0.2
assign (resid 61  and name  HA   )(resid   61  and name   HB2  )  2.5 0.7 0.2
assign (resid 61  and name  HA   )(resid   61  and name   HN   )  3.0 1.2 0.5
assign (resid 61  and name  HB1  )(resid   61  and name   HN   )  4.0 2.2 1.0
assign (resid 61  and name  HB2  )(resid   61  and name   HN   )  4.0 2.2 1.0
assign (resid 61  and name  HA   )(resid   62  and name   HN   )  3.0 1.2 0.5
assign (resid 61  and name  HN   )(resid   62  and name   HN   )  4.0 2.2 1.0
assign (resid 62  and name  HG2# )(resid   62  and name   HA   )  3.0 1.2 1.0
assign (resid 62  and name  HG2# )(resid   62  and name   HB   )  3.0 1.2 1.0
assign (resid 62  and name  HG2# )(resid   62  and name   HN   )  3.0 1.2 1.0
assign (resid 62  and name  HA   )(resid   62  and name   HB   )  3.0 1.2 0.5
assign (resid 62  and name  HA   )(resid   62  and name   HN   )  3.0 1.2 0.5
assign (resid 62  and name  HB   )(resid   62  and name   HN   )  3.0 1.2 0.5
assign (resid 62  and name  HG2# )(resid   63  and name   HN   )  4.0 2.2 1.0
assign (resid 62  and name  HA   )(resid   63  and name   HN   )  3.0 1.2 0.5
assign (resid 62  and name  HB   )(resid   63  and name   HN   )  3.0 1.2 0.5
assign (resid 62  and name  HN   )(resid   65  and name   HB2  )  4.0 2.2 1.0
assign (resid 62  and name  HN   )(resid   65  and name   HA   )  4.0 2.2 1.0
assign (resid 63  and name  HA   )(resid   63  and name   HN   )  3.0 1.2 0.5
assign (resid 63  and name  HB1  )(resid   63  and name   HN   )  3.0 1.2 0.5
assign (resid 63  and name  HB2  )(resid   63  and name   HN   )  3.0 1.2 0.5
assign (resid 63  and name  HA   )(resid   64  and name   HN   )  4.0 2.2 1.0
assign (resid 63  and name  HN   )(resid   64  and name   HN   )  4.0 2.2 1.0
assign (resid 63  and name  HB1  )(resid   64  and name   HN   )  4.0 2.2 1.0
assign (resid 63  and name  HB2  )(resid   64  and name   HN   )  4.0 2.2 1.0
assign (resid 63  and name  HB#  )(resid   64  and name   HB#  )  4.0 2.2 1.0
assign (resid 63  and name  HA   )(resid   65  and name   HN   )  4.0 2.2 1.0
assign (resid 64  and name  HB#  )(resid   64  and name   HN   )  4.0 2.2 1.0
assign (resid 64  and name  HA   )(resid   64  and name   HN   )  3.0 1.2 0.5
assign (resid 64  and name  HB#  )(resid   65  and name   HN   )  4.0 2.2 1.0
assign (resid 64  and name  HA   )(resid   65  and name   HN   )  3.0 1.2 0.5
assign (resid 64  and name  HN   )(resid   65  and name   HN   )  4.0 2.2 1.0
assign (resid 64  and name  HA   )(resid   66  and name   HN   )  3.0 1.2 0.5
assign (resid 65  and name  HA   )(resid   65  and name   HB1  )  3.0 1.2 0.5
assign (resid 65  and name  HA   )(resid   65  and name   HB2  )  3.0 1.2 0.5
assign (resid 65  and name  HA   )(resid   65  and name   HN   )  4.0 2.2 1.0
assign (resid 65  and name  HB1  )(resid   65  and name   HN   )  4.0 2.2 1.0
assign (resid 65  and name  HB2  )(resid   65  and name   HN   )  4.0 2.2 1.0
assign (resid 65  and name  HA   )(resid   66  and name   HN   )  4.0 2.2 1.0
assign (resid 65  and name  HN   )(resid   66  and name   HN   )  3.0 1.2 0.5
assign (resid 66  and name  HA   )(resid   66  and name   HN   )  3.0 1.2 0.5
assign (resid 66  and name  HB1  )(resid   66  and name   HN   )  3.0 1.2 0.5
assign (resid 66  and name  HB2  )(resid   66  and name   HN   )  3.0 1.2 0.5
assign (resid 66  and name  HD21 )(resid   66  and name   HN   )  4.0 2.2 1.0
assign (resid 66  and name  HD22 )(resid   66  and name   HN   )  4.0 2.2 1.0
assign (resid 66  and name  HD21 )(resid   66  and name   HB1  )  4.0 2.2 1.0
assign (resid 66  and name  HD22 )(resid   66  and name   HB2  )  4.0 2.2 1.0
assign (resid 66  and name  HA   )(resid   67  and name   HD1  )  3.0 1.2 0.5 
assign (resid 66  and name  HA   )(resid   67  and name   HD2  )  3.0 1.2 0.5 
assign (resid 66  and name  HN   )(resid   67  and name   HD#  )  4.0 2.2 1.0 
assign (resid 67  and name  HA   )(resid   67  and name   HB#  )  4.0 2.2 1.0
assign (resid 67  and name  HA   )(resid   67  and name   HG#  )  4.0 2.2 1.0
assign (resid 67  and name  HB#  )(resid   68  and name   HN   )  4.0 2.2 1.0
assign (resid 67  and name  HA   )(resid   68  and name   HN   )  3.0 1.2 0.5
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assign (resid 68  and name  HA   )(resid   69  and name   HD1  )  4.0 2.2 1.0
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assign (resid 68  and name  HD1  )(resid   68  and name   HE1  )  4.0 2.2 1.0
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assign (resid 68  and name  HE1  )(resid   70  and name   HB2  )  4.0 2.2 1.0
assign (resid 68  and name  HE1  )(resid   70  and name   HG1  )  4.0 2.2 1.0
assign (resid 68  and name  HE1  )(resid   70  and name   HG2  )  4.0 2.2 1.0
assign (resid 68  and name  HE1  )(resid   70  and name   HN   )  4.0 2.2 1.0
assign (resid 69  and name  HA   )(resid   70  and name   HN   )  4.0 2.2 1.0
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assign (resid 69  and name  HA   )(resid   71  and name   HN   )  4.0 2.2 1.0
assign (resid 69  and name  HA   )(resid   71  and name   HN   )  4.0 2.2 1.0
assign (resid 70  and name  HA   )(resid   70  and name   HN   )  3.0 1.2 0.5
assign (resid 70  and name  HZ#  )(resid   70  and name   HB1  )  4.0 2.2 1.0
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assign (resid 70  and name  HZ#  )(resid   70  and name   HG#  )  4.0 2.2 1.0
assign (resid 70  and name  HZ#  )(resid   70  and name   HD#  )  4.0 2.2 1.0
assign (resid 70  and name  HZ#  )(resid   70  and name   HE#  )  4.0 2.2 1.0
assign (resid 70  and name  HA   )(resid   71  and name   HN   )  4.0 2.2 1.0
assign (resid 70  and name  HN   )(resid   71  and name   HN   )  3.0 1.2 0.5
assign (resid 70  and name  HZ#  )(resid   71  and name   HB1  )  4.0 2.2 1.0
assign (resid 70  and name  HZ#  )(resid   71  and name   HB2  )  4.0 2.2 1.0
assign (resid 71  and name  HG#  )(resid   71  and name   HN   )  3.0 1.2 0.5
assign (resid 71  and name  HA   )(resid   71  and name   HN   )  3.0 1.2 0.5
assign (resid 71  and name  HB1  )(resid   71  and name   HN   )  4.0 2.2 1.0
assign (resid 71  and name  HB2  )(resid   71  and name   HN   )  4.0 2.2 1.0
assign (resid 71  and name  HB1  )(resid   71  and name   HE21 )  4.0 2.2 1.0
assign (resid 71  and name  HB2  )(resid   71  and name   HE21 )  4.0 2.2 1.0
assign (resid 71  and name  HB1  )(resid   71  and name   HE22 )  4.0 2.2 1.0
assign (resid 71  and name  HB2  )(resid   71  and name   HE22 )  4.0 2.2 1.0
assign (resid 71  and name  HG#  )(resid   71  and name   HE21 )  4.0 2.2 1.0
assign (resid 71  and name  HG#  )(resid   71  and name   HE22 )  4.0 2.2 1.0
assign (resid 71  and name  HB#  )(resid   72  and name   HN   )  4.0 2.2 1.0
assign (resid 71  and name  HG#  )(resid   72  and name   HN   )  4.0 2.2 1.0
assign (resid 71  and name  HA   )(resid   72  and name   HN   )  3.0 1.2 0.5
assign (resid 72  and name  HB#  )(resid   72  and name   HN   )  4.0 2.2 1.0
assign (resid 72  and name  HA   )(resid   72  and name   HN   )  4.0 2.2 1.0
assign (resid 72  and name  HA   )(resid   73  and name   HD1  )  3.0 1.2 0.5
assign (resid 72  and name  HA   )(resid   73  and name   HD2  )  3.0 1.2 0.5
assign (resid 73  and name  HA   )(resid   74  and name   HN   )  2.5 0.7 0.2
assign (resid 73  and name  HB1  )(resid   74  and name   HN   )  4.0 2.2 1.0
assign (resid 73  and name  HB2  )(resid   74  and name   HN   )  4.0 2.2 1.0
assign (resid 74  and name  HA1  )(resid   74  and name   HN   )  3.0 1.2 0.5
assign (resid 74  and name  HA2  )(resid   74  and name   HN   )  4.0 2.2 1.0

assign (resid 75  and name  HA   )(resid   76  and name   HN   )  3.0 1.2 0.5
assign (resid 75  and name  HB#  )(resid   76  and name   HN   )  4.0 2.2 1.0
assign (resid 76  and name  HH#  )(resid   39  and name   HG#  )  4.0 2.2 1.5
assign (resid 76  and name  HB#  )(resid   76  and name   HN   )  4.0 2.2 1.0
assign (resid 76  and name  HG#  )(resid   76  and name   HN   )  4.0 2.2 1.0
assign (resid 76  and name  HA   )(resid   76  and name   HN   )  4.0 2.2 1.0
assign (resid 76  and name  HH#  )(resid   76  and name   HD#  )  4.0 2.2 1.0
assign (resid 76  and name  HH#  )(resid   76  and name   HG#  )  4.0 2.2 1.0
assign (resid 76  and name  HH#  )(resid   76  and name   HB#  )  4.0 2.2 1.0
assign (resid 76  and name  HN   )(resid   77  and name   HN   )  4.0 2.2 1.0
assign (resid 76  and name  HB#  )(resid   77  and name   HN   )  4.0 2.2 1.0
assign (resid 76  and name  HA   )(resid   77  and name   HN   )  4.0 2.2 1.0
assign (resid 76  and name  HB#  )(resid   79  and name   HN   )  4.0 2.2 1.0
assign (resid 76  and name  HN   )(resid   84  and name   HA   )  4.0 2.2 1.0
assign (resid 76  and name  HN   )(resid   84  and name   HB#  )  4.0 2.2 1.0
assign (resid 76  and name  HN   )(resid   85  and name   HD#  )  4.0 2.2 1.0
assign (resid 76  and name  HN   )(resid   85  and name   HE#  )  4.0 2.2 1.0
assign (resid 77  and name  HD#  )(resid    6  and name   HA   )  4.0 2.2 1.0
assign (resid 77  and name  HE#  )(resid    6  and name   HA   )  4.0 2.2 1.0
assign (resid 77  and name  HD#  )(resid    6  and name   HB   )  4.0 2.2 1.0
assign (resid 77  and name  HE#  )(resid    6  and name   HB   )  4.0 2.2 1.0
assign (resid 77  and name  HD#  )(resid    6  and name   HG2# )  4.0 2.2 1.0
assign (resid 77  and name  HE#  )(resid    6  and name   HG2# )  4.0 2.2 1.0
assign (resid 77  and name  HE#  )(resid    7  and name   HN   )  4.0 2.2 1.0
assign (resid 77  and name  HE#  )(resid   11  and name   HG1# )  4.0 2.2 1.0
assign (resid 77  and name  HE#  )(resid   11  and name   HD1# )  3.0 1.2 1.0
assign (resid 77  and name  HE#  )(resid   11  and name   HB   )  4.0 2.2 1.0
assign (resid 77  and name  HD#  )(resid   11  and name   HB   )  3.0 1.2 0.5
assign (resid 77  and name  HD#  )(resid   11  and name   HD1# )  3.0 1.2 1.0
assign (resid 77  and name  HD#  )(resid   11  and name   HG2# )  3.0 1.2 1.0
assign (resid 77  and name  HN   )(resid   39  and name   HG#  )  4.0 2.2 1.5
assign (resid 77  and name  HB1  )(resid   68  and name   HD1  )  4.0 2.2 1.0
assign (resid 77  and name  HB1  )(resid   68  and name   HD2  )  4.0 2.2 1.0
assign (resid 77  and name  HB2  )(resid   68  and name   HD2  )  4.0 2.2 1.0
assign (resid 77  and name  HD#  )(resid   77  and name   HN   )  4.0 2.2 1.0
assign (resid 77  and name  HE#  )(resid   77  and name   HN   )  4.0 2.2 1.0
assign (resid 77  and name  HA   )(resid   77  and name   HN   )  4.0 2.2 1.0
assign (resid 77  and name  HB1  )(resid   77  and name   HN   )  4.0 2.2 1.0
assign (resid 77  and name  HB2  )(resid   77  and name   HN   )  4.0 2.2 1.0
assign (resid 77  and name  HD#  )(resid   78  and name   HN   )  4.0 2.2 1.0
assign (resid 77  and name  HD#  )(resid   78  and name   HA   )  4.0 2.2 1.0
assign (resid 77  and name  HA   )(resid   78  and name   HN   )  3.0 1.2 0.5
assign (resid 77  and name  HB1  )(resid   78  and name   HN   )  4.0 2.2 1.0
assign (resid 77  and name  HB2  )(resid   78  and name   HN   )  4.0 2.2 1.0
assign (resid 77  and name  HN   )(resid   78  and name   HN   )  4.0 2.2 1.0
assign (resid 77  and name  HD#  )(resid   84  and name   HN   )  4.0 2.2 1.0
assign (resid 78  and name  HD#  )(resid   30  and name   HB#  )  4.0 2.2 1.0
assign (resid 78  and name  HE#  )(resid   30  and name   HB#  )  4.0 2.2 1.0
assign (resid 78  and name  HD#  )(resid   36  and name   HB1  )  4.0 2.2 1.0
assign (resid 78  and name  HD#  )(resid   36  and name   HB2  )  4.0 2.2 1.0
assign (resid 78  and name  HE#  )(resid   36  and name   HB1  )  4.0 2.2 1.0
assign (resid 78  and name  HE#  )(resid   36  and name   HB2  )  4.0 2.2 1.0
assign (resid 78  and name  HD#  )(resid   36  and name   HG1  )  4.0 2.2 1.0
assign (resid 78  and name  HD#  )(resid   36  and name   HG2  )  4.0 2.2 1.0
assign (resid 78  and name  HE#  )(resid   36  and name   HG1  )  4.0 2.2 1.0
assign (resid 78  and name  HE#  )(resid   36  and name   HG2  )  4.0 2.2 1.0
assign (resid 78  and name  HD#  )(resid   39  and name   HA   )  4.0 2.2 1.0
assign (resid 78  and name  HE#  )(resid   39  and name   HA   )  4.0 2.2 1.0
assign (resid 78  and name  HD#  )(resid   39  and name   HG1# )  4.0 2.2 1.0
assign (resid 78  and name  HD#  )(resid   39  and name   HG2# )  4.0 2.2 1.0
assign (resid 78  and name  HE#  )(resid   39  and name   HG1# )  4.0 2.2 1.0
assign (resid 78  and name  HE#  )(resid   39  and name   HG2# )  4.0 2.2 1.0
assign (resid 78  and name  HA   )(resid   39  and name   HA   )  2.5 0.7 0.5
assign (resid 78  and name  HA   )(resid   39  and name   HG1# )  3.0 1.2 1.0
assign (resid 78  and name  HA   )(resid   39  and name   HG2# )  3.0 1.2 1.0
assign (resid 78  and name  HA   )(resid   40  and name   HG2# )  3.0 1.2 1.0
assign (resid 78  and name  HA   )(resid   40  and name   HN   )  4.0 2.2 1.0
assign (resid 78  and name  HA   )(resid   78  and name   HN   )  4.0 2.2 1.0
assign (resid 78  and name  HB1  )(resid   78  and name   HA   )  3.0 1.2 0.5
assign (resid 78  and name  HB2  )(resid   78  and name   HA   )  3.0 1.2 0.5
assign (resid 78  and name  HB1  )(resid   78  and name   HN   )  4.0 2.2 1.0
assign (resid 78  and name  HB2  )(resid   78  and name   HN   )  4.0 2.2 1.0
assign (resid 78  and name  HA   )(resid   79  and name   HN   )  3.0 1.2 0.5
assign (resid 78  and name  HB1  )(resid   79  and name   HN   )  4.0 2.2 1.0
assign (resid 78  and name  HB2  )(resid   79  and name   HN   )  3.0 1.2 0.5
assign (resid 78  and name  HN   )(resid   79  and name   HN   )  4.0 2.2 1.0
assign (resid 78  and name  HD#  )(resid   79  and name   HN   )  4.0 2.2 1.0
assign (resid 78  and name  HE#  )(resid   79  and name   HN   )  4.0 2.2 1.0
assign (resid 78  and name  HB1  )(resid   80  and name   HN   )  4.0 2.2 1.0
assign (resid 78  and name  HB2  )(resid   80  and name   HN   )  4.0 2.2 1.0
assign (resid 78  and name  HN   )(resid   81  and name   HN   )  4.0 2.2 1.0
assign (resid 78  and name  HN   )(resid   85  and name   HE#  )  4.0 2.2 1.0
assign (resid 78  and name  HN   )(resid   85  and name   HD#  )  4.0 2.2 1.0
assign (resid 79  and name  HN   )(resid   38  and name   HN   )  4.0 2.2 1.0
assign (resid 79  and name  HB#  )(resid   38  and name   HN   )  4.0 2.2 1.0
assign (resid 79  and name  HG#  )(resid   38  and name   HN   )  4.0 2.2 1.0
assign (resid 79  and name  HN   )(resid   39  and name   HA   )  4.0 2.2 1.0
assign (resid 79  and name  HB#  )(resid   40  and name   HG2# )  3.0 1.2 1.0
assign (resid 79  and name  HN   )(resid   40  and name   HG2# )  4.0 2.2 1.0
assign (resid 79  and name  HN   )(resid   40  and name   HN   )  4.0 2.2 1.0
assign (resid 79  and name  HB#  )(resid   68  and name   HD1  )  4.0 2.2 1.0
assign (resid 79  and name  HA   )(resid   79  and name   HN   )  3.0 1.2 0.5
assign (resid 79  and name  HA   )(resid   80  and name   HN   )  4.0 2.2 1.0
assign (resid 79  and name  HB#  )(resid   80  and name   HN   )  4.0 2.2 1.0
assign (resid 79  and name  HG#  )(resid   80  and name   HN   )  4.0 2.2 1.0
assign (resid 79  and name  HN   )(resid   80  and name   HN   )  4.0 2.2 1.0
assign (resid 79  and name  HN   )(resid   81  and name   HN   )  4.0 2.2 1.0
assign (resid 80  and name  HA   )(resid   80  and name   HN   )  3.0 1.2 0.5
assign (resid 80  and name  HB1  )(resid   80  and name   HN   )  4.0 2.2 1.0
assign (resid 80  and name  HB2  )(resid   80  and name   HN   )  4.0 2.2 1.0
assign (resid 80  and name  HA   )(resid   81  and name   HN   )  4.0 2.2 1.0
assign (resid 80  and name  HB1  )(resid   81  and name   HN   )  4.0 2.2 1.0
assign (resid 80  and name  HB2  )(resid   81  and name   HN   )  4.0 2.2 1.0
assign (resid 80  and name  HN   )(resid   81  and name   HN   )  4.0 2.2 1.0
assign (resid 81  and name  HN   )(resid   68  and name   HD1  )  4.0 2.2 1.0
assign (resid 81  and name  HN   )(resid   68  and name   HE1  )  4.0 2.2 1.0
assign (resid 81  and name  HN   )(resid   72  and name   HN   )  4.0 2.2 1.0
assign (resid 81  and name  HN   )(resid   81  and name   HA   )  4.0 2.2 1.0
assign (resid 81  and name  HN   )(resid   81  and name   HB1  )  4.0 2.2 1.0
assign (resid 81  and name  HN   )(resid   81  and name   HB2  )  4.0 2.2 1.0
assign (resid 81  and name  HA   )(resid   81  and name   HB1  )  4.0 2.2 1.0
assign (resid 81  and name  HA   )(resid   81  and name   HB2  )  4.0 2.2 1.0
assign (resid 81  and name  HA   )(resid   82  and name   HN   )  4.0 2.2 1.0
assign (resid 82  and name  HN   )(resid   83  and name   HN   )  4.0 2.2 1.0
assign (resid 82  and name  HA   )(resid   11  and name   HD1# )  4.0 2.2 1.0
assign (resid 82  and name  HD2# )(resid   68  and name   HB#  )  4.0 2.2 1.0  
assign (resid 82  and name  HD2# )(resid   68  and name   HD2  )  4.0 2.2 1.0 
assign (resid 82  and name  HD2# )(resid   68  and name   HE1  )  4.0 2.2 1.0
assign (resid 82  and name  HD2# )(resid   68  and name   HN   )  4.0 2.2 1.0
assign (resid 82  and name  HD2# )(resid   70  and name   HB2  )  4.0 2.2 1.0
assign (resid 82  and name  HD2# )(resid   70  and name   HG#  )  4.0 2.2 1.0
assign (resid 82  and name  HD2# )(resid   70  and name   HN   )  4.0 2.2 1.0
assign (resid 82  and name  HD1# )(resid   71  and name   HA   )  4.0 2.2 1.0
assign (resid 82  and name  HD2# )(resid   71  and name   HA   )  4.0 2.2 1.0
assign (resid 82  and name  HD1# )(resid   71  and name   HN   )  4.0 2.2 1.0
assign (resid 82  and name  HD2# )(resid   71  and name   HN   )  4.0 2.2 1.0
assign (resid 82  and name  HD1# )(resid   71  and name   HE21 )  4.0 2.2 1.0
assign (resid 82  and name  HD1# )(resid   71  and name   HE22 )  4.0 2.2 1.0
assign (resid 82  and name  HA   )(resid   82  and name   HG   )  4.0 2.2 1.0
assign (resid 82  and name  HA   )(resid   82  and name   HN   )  4.0 2.2 1.0
assign (resid 82  and name  HA   )(resid   82  and name   HD2# )  3.0 1.2 1.0
assign (resid 82  and name  HA   )(resid   83  and name   HN   )  3.0 1.2 0.5
assign (resid 82  and name  HB#  )(resid   83  and name   HN   )  4.0 2.2 1.0
assign (resid 82  and name  HD2# )(resid   83  and name   HN   )  4.0 2.2 1.0
assign (resid 83  and name  HA   )(resid   83  and name   HN   )  3.0 1.2 0.5
assign (resid 83  and name  HA   )(resid   84  and name   HN   )  2.5 0.7 0.2
assign (resid 83  and name  HB1  )(resid   84  and name   HN   )  4.0 2.2 1.0
assign (resid 83  and name  HB2  )(resid   84  and name   HN   )  4.0 2.2 1.0
assign (resid 83  and name  HG#  )(resid   85  and name   HD#  )  4.0 2.2 1.0
assign (resid 83  and name  HD#  )(resid   85  and name   HD#  )  4.0 2.2 1.0
assign (resid 84  and name  HA   )(resid   84  and name   HN   )  3.0 1.2 0.5
assign (resid 84  and name  HA   )(resid   84  and name   HB#  )  3.0 1.2 0.5
assign (resid 84  and name  HA   )(resid   85  and name   HN   )  4.0 2.2 1.0
assign (resid 84  and name  HB#  )(resid   85  and name   HN   )  4.0 2.2 1.0
assign (resid 85  and name  HD#  )(resid   85  and name   HE#  )  3.0 1.2 0.5
assign (resid 85  and name  HE#  )(resid   85  and name   HB1  )  4.0 2.2 1.0
assign (resid 85  and name  HE#  )(resid   85  and name   HB2  )  4.0 2.2 1.0
assign (resid 85  and name  HD#  )(resid   85  and name   HA   )  4.0 2.2 1.0
assign (resid 85  and name  HD#  )(resid   85  and name   HB1  )  3.0 1.2 0.5
assign (resid 85  and name  HD#  )(resid   85  and name   HB2  )  3.0 1.2 0.5
assign (resid 85  and name  HD#  )(resid   85  and name   HN   )  4.0 2.2 1.0
assign (resid 85  and name  HA   )(resid   86  and name   HD#  )  4.0 2.2 1.0
assign (resid 86  and name  HA   )(resid   86  and name   HB1  )  4.0 2.2 1.0
assign (resid 86  and name  HA   )(resid   86  and name   HB2  )  4.0 2.2 1.0
assign (resid 86  and name  HA   )(resid   87  and name   HN   )  4.0 2.2 1.0
assign (resid 86  and name  HB1  )(resid   87  and name   HN   )  4.0 2.2 1.0
assign (resid 86  and name  HB2  )(resid   87  and name   HN   )  4.0 2.2 1.0
assign (resid 86  and name  HD#  )(resid   87  and name   HN   )  4.0 2.2 1.0
assign (resid 87  and name  HA   )(resid   87  and name   HN   )  3.0 1.2 0.5


!DIHEDRAL ANGLES CONSTRAINTS 
!PHI ANGLES

!THE TOXIN MOLECULE (RESIDUES 1-74)

!!CYS 3
assign (resid  2 and name c )  (resid  3 and name n )
       (resid  3 and name ca)  (resid  3 and name c ) 1.0 -120.0 20.0 2
!!THR 5
assign (resid  4 and name c )  (resid  5 and name n )
       (resid  5 and name ca)  (resid  5 and name c ) 1.0 -120.0 20.0 2
!!THR 6
assign (resid  5 and name c )  (resid  6 and name n )
       (resid  6 and name ca)  (resid  6 and name c ) 1.0  -65.0 25.0 2
!!ALA 7
assign (resid  6 and name c )  (resid  7 and name n )
       (resid  7 and name ca)  (resid  7 and name c ) 1.0  -65.0 25.0 2
!!THR 8
assign (resid  7 and name c )  (resid  8 and name n )
       (resid  8 and name ca)  (resid  8 and name c ) 1.0 -120.0 20.0 2
!!SER 9
assign (resid  8 and name c )  (resid  9 and name n )
       (resid  9 and name ca)  (resid  9 and name c ) 1.0 -120.0 50.0 2
!!SER 12
assign (resid 11 and name c )  (resid 12 and name n )
       (resid 12 and name ca)  (resid 12 and name c ) 1.0 -120.0 50.0 2
!!ALA 13
assign (resid 12 and name c )  (resid 13 and name n )
       (resid 13 and name ca)  (resid 13 and name c ) 1.0 -120.0 50.0 2
!!VAL 14
assign (resid 13 and name c )  (resid 14 and name n )
       (resid 14 and name ca)  (resid 14 and name c ) 1.0 -120.0 50.0 2
!!GLU 20
assign (resid 19 and name c )  (resid 20 and name n )
       (resid 20 and name ca)  (resid 20 and name c ) 1.0 -120.0 50.0 2
!!ASN 21
 assign (resid 20 and name c )  (resid 21 and name n )
        (resid 21 and name ca)  (resid 21 and name c ) 1.0 -120.0 50.0 2
!!LEU 22
assign (resid 21 and name c )  (resid 22 and name n )
       (resid 22 and name ca)  (resid 22 and name c ) 1.0 -120.0 50.0 2
!!CYS 23
assign (resid 22 and name c )  (resid 23 and name n )
       (resid 23 and name ca)  (resid 23 and name c ) 1.0 -120.0 20.0 2
!!TYR 24
assign (resid 23 and name c )  (resid 24 and name n )
       (resid 24 and name ca)  (resid 24 and name c ) 1.0 -120.0 50.0 2
!!ARG 25
assign (resid 24 and name c )  (resid 25 and name n )
       (resid 25 and name ca)  (resid 25 and name c ) 1.0 -120.0 50.0 2
!!LYS 26
 assign (resid 25 and name c )  (resid 26 and name n )
        (resid 26 and name ca)  (resid 26 and name c ) 1.0 -120.0 50.0 2
!!MET 27
assign (resid 26 and name c )  (resid 27 and name n )
       (resid 27 and name ca)  (resid 27 and name c ) 1.0 -120.0 50.0 2
!!ASP 30
 assign (resid 29 and name c )  (resid 30 and name n )
        (resid 30 and name ca)  (resid 30 and name c ) 1.0 -120.0 50.0 2
      (resid 31 and name ca)  (resid 31 and name c ) 1.0 -110.0 70.0 2
!!PHE 32
assign (resid 31 and name c )  (resid 32 and name n )
       (resid 32 and name ca)  (resid 32 and name c ) 1.0 -120.0 20.0 2
!!SER 34
 assign (resid 33 and name c )  (resid 34 and name n )
        (resid 34 and name ca)  (resid 34 and name c ) 1.0 -120.0 50.0 2
!!SER 35
assign (resid 34 and name c )  (resid 35 and name n )
       (resid 35 and name ca)  (resid 35 and name c ) 1.0 -120.0 50.0 2
!!ARG 36
assign (resid 35 and name c )  (resid 36 and name n )
       (resid 36 and name ca)  (resid 36 and name c ) 1.0 -120.0 50.0 2
!!LYS 38
 assign (resid 37 and name c )  (resid 38 and name n )
        (resid 38 and name ca)  (resid 38 and name c ) 1.0 -65.0 25.0 2
!!VAL 39
assign (resid 38 and name c )  (resid 39 and name n )
       (resid 39 and name ca)  (resid 39 and name c ) 1.0 -120.0 50.0 2
!!VAL 40
assign (resid 39 and name c )  (resid 40 and name n )
       (resid 40 and name ca)  (resid 40 and name c ) 1.0 -120.0 50.0 2
!!GLU 41
 assign (resid 40 and name c )  (resid 41 and name n )
        (resid 41 and name ca)  (resid 41 and name c ) 1.0 -120.0 20.0 2
!!LEU 42
assign (resid 41 and name c )  (resid 42 and name n )
       (resid 42 and name ca)  (resid 42 and name c ) 1.0 -120.0 50.0 2
!!CYS 44
assign (resid 43 and name c )  (resid 44 and name n )
       (resid 44 and name ca)  (resid 44 and name c ) 1.0 -120.0 50.0 2
!!ALA 45
 assign (resid 44 and name c )  (resid 45 and name n )
        (resid 45 and name ca)  (resid 45 and name c ) 1.0 -120.0 50.0 2
!!ALA 46
 assign (resid 45 and name c )  (resid 46 and name n )
        (resid 46 and name ca)  (resid 46 and name c ) 1.0 -65.0 25.0 2
!!THR 47
assign (resid 46 and name c )  (resid 47 and name n )
       (resid 47 and name ca)  (resid 47 and name c ) 1.0 -120.0 50.0 2
!!CYS 48
assign (resid 47 and name c )  (resid 48 and name n )
       (resid 48 and name ca)  (resid 48 and name c ) 1.0 -65.0 25.0 2
!!LYS 51
assign (resid 50 and name c )  (resid 51 and name n )
       (resid 51 and name ca)  (resid 51 and name c ) 1.0 -120.0 50.0 2
!!LYS 52
assign (resid 51 and name c )  (resid 52 and name n )
       (resid 52 and name ca)  (resid 52 and name c ) 1.0 -120.0 50.0 2
!!TYR 54
assign (resid 53 and name c )  (resid 54 and name n )
       (resid 54 and name ca)  (resid 54 and name c ) 1.0 -120.0 20.0 2
!!GLU 55
assign (resid 54 and name c )  (resid 55 and name n )
       (resid 55 and name ca)  (resid 55 and name c ) 1.0 -120.0 50.0 2
!!GLU 56
assign (resid 55 and name c )  (resid 56 and name n )
       (resid 56 and name ca)  (resid 56 and name c ) 1.0 -120.0 50.0 2
!!VAL 57
assign (resid 56 and name c )  (resid 57 and name n )
       (resid 57 and name ca)  (resid 57 and name c ) 1.0 -120.0 50.0 2
!!THR 58
assign (resid 57 and name c )  (resid 58 and name n )
       (resid 58 and name ca)  (resid 58 and name c ) 1.0 -120.0 20.0 2
!!CYS 59
assign (resid 58 and name c )  (resid 59 and name n )
       (resid 59 and name ca)  (resid 59 and name c ) 1.0 -120.0 20.0 2
!!CYS 60
assign (resid 59 and name c )  (resid 60 and name n )
       (resid 60 and name ca)  (resid 60 and name c ) 1.0 -120.0 50.0 2
!!SER 61
assign (resid 60 and name c )  (resid 61 and name n )
       (resid 61 and name ca)  (resid 61 and name c ) 1.0 -120.0 20.0 2
!!THR 62
assign (resid 61 and name c )  (resid 62 and name n )
       (resid 62 and name ca)  (resid 62 and name c ) 1.0 -120.0 50.0 2
!!CYS 65
 assign (resid 64 and name c )  (resid 65 and name n )
        (resid 65 and name ca)  (resid 65 and name c ) 1.0  -65.0 25.0 2
!!ASN 66
assign (resid 65 and name c )  (resid 66 and name n )
       (resid 66 and name ca)  (resid 66 and name c ) 1.0 -120.0 20.0 2
!!GLN 71
 assign (resid 70 and name c )  (resid 71 and name n )
        (resid 71 and name ca)  (resid 71 and name c ) 1.0 -120.0 50.0 2

!THE LIBRARY PEPTIDE (RESIDUES 75-87)

!!TYR 77
assign (resid 76 and name c )  (resid 77 and name n )
       (resid 77 and name ca)  (resid 77 and name c ) 1.0 -120.0 20.0 2
!!TYR 78
assign (resid 77 and name c )  (resid 78 and name n )
       (resid 78 and name ca)  (resid 78 and name c ) 1.0 -120.0 50.0 2
!!GLU 79
 assign (resid 78 and name c )  (resid 79 and name n )
        (resid 79 and name ca)  (resid 79 and name c ) 1.0 -120.0 50.0 2
!!LEU 82
assign (resid 81 and name c )  (resid 82 and name n )
       (resid 82 and name ca)  (resid 82 and name c ) 1.0 -120.0 20.0 2
!!LYS 83
 assign (resid 82 and name c )  (resid 83 and name n )
        (resid 83 and name ca)  (resid 83 and name c ) 1.0 -120.0 50.0 2
!!TYR 85
assign (resid 84 and name c )  (resid 85 and name n )
       (resid 85 and name ca)  (resid 85 and name c ) 1.0 -120.0 50.0 2


!! Chi1 angle constraint
!THE TOXIN MOLECULE (RESIDUES 1-74)

! ILE 1 
assign (resid   1 and name n   )      ( resid   1 and name ca  )  
       (resid   1 and name cb  )      ( resid   1 and name cg1  ) 1.0  60.0 60.0 2 

! VAL 2 
assign (resid   2 and name n   )      ( resid   2 and name ca  )  
       (resid   2 and name cb  )      ( resid   2 and name cg1  ) 1.0 180.0 60.0 2 

! HIS 4     
assign (resid   4 and name n   )      ( resid   4 and name ca  )  
       (resid   4 and name cb  )      ( resid   4 and name cg  ) 1.0 -60.0 60.0 2 

! THR 8     
assign (resid   8 and name n   )      ( resid   8 and name ca  )  
       (resid   8 and name cb  )      ( resid   8 and name og1 ) 1.0 60.0 60.0 2 

! ILE 11
assign (resid   11 and name n   )       ( resid  11 and name ca  )  
       (resid   11 and name cb  )      ( resid  11 and name cg1 ) 1.0  -60.0 60.0 2

! VAL 14
assign (resid   14 and name n   )      ( resid  14 and name ca  )  
       (resid   14 and name cb  )      ( resid  14 and name cg1 ) 1.0  -60.0 60.0 2     

! THR 15
assign (resid   15 and name n   )      ( resid  15 and name ca  )  
       (resid   15 and name cb  )      ( resid  15 and name og1 )  1.0 -60.0 60.0 2

! CYS 16
assign (resid   16 and name n   )       ( resid  16 and name ca  )  
       (resid   16 and name cb  )      ( resid  16 and name sg  )  1.0 -60.0 60.0 2

! CYS 23  
assign (resid   23 and name n   )      ( resid  23 and name ca  )  
       (resid   23 and name cb  )      ( resid  23 and name sg  ) 1.0 -60.0 60.0 2
 
! ARG 25  
assign (resid   25 and name n   )      ( resid  25 and name ca  )  
       (resid   25 and name cb  )      ( resid  25 and name cg  ) 1.0 -60.0 60.0 2 

! LYS 26  
assign (resid   26 and name n   )     ( resid  26 and name ca  )  
       (resid   26 and name cb  )     ( resid  26 and name cg  )  1.0 -60.0 60.0 2

! MET 27
assign (resid   27 and name n   )       ( resid  27 and name ca  )  
       (resid   27 and name cb  )       ( resid  27 and name cg  ) 1.0 -60.0 60.0 2
 
! PHE 32  
assign (resid   32 and name n   )      ( resid  32 and name ca  )  
       (resid   32 and name cb  )      ( resid  32 and name cg  )  1.0 -60.0 60.0 2  

! ARG 36 
assign (resid   36 and name n   )      ( resid  36 and name ca  )  
       (resid   36 and name cb  )      ( resid  36 and name cg  ) 1.0 -60.0 60.0 2 

! VAL 39
assign (resid   39 and name n   )       ( resid  39 and name ca  )  
       (resid   39 and name cb  )       ( resid  39 and name cg1 ) 1.0 180.0 60.0 2 

! VAL 40
assign (resid   40 and name n   )       ( resid  40 and name ca  )  
       (resid   40 and name cb  )       ( resid  40 and name cg1 ) 1.0 180.0 60.0 2 

! GLU 41
assign (resid   41 and name n   )       ( resid  41 and name ca  ) 
       (resid   41 and name cb  )       ( resid  41 and name cg  ) 1.0 -60.0 60.0 2 

! CYS 44 
assign (resid   44 and name n   )       ( resid  44 and name ca  )  
       (resid   44 and name cb  )       ( resid  44 and name sg  )  1.0 -60.0 60.0 2  

! CYS 48
assign (resid   48 and name n   )       ( resid  48 and name ca  )  
       (resid   48 and name cb  )       ( resid  48 and name sg  ) 1.0 -120.0 120.0 2  
  
! SER 50
assign (resid   50 and name n   )       ( resid  50 and name ca  )  
       (resid   50 and name cb  )       ( resid  50 and name og  ) 1.0 -120.0 120.0 2  

! LYS 52
assign (resid   52 and name n   )       ( resid  52 and name ca  )  
       (resid   52 and name cb  )       ( resid  52 and name cg  ) 1.0 -60.0 60.0 2  

! GLU 55 
assign (resid   55 and name n   )       ( resid  55 and name ca  )  
       (resid   55 and name cb  )       ( resid  55 and name cg  ) 1.0 -60.0 60.0 2  

! CYS 59
 assign (resid   59 and name n   )       ( resid  59 and name ca  )  
        (resid   59 and name cb  )       ( resid  59 and name sg  ) 1.0 -60.0 60.0 2  

! THR 62 
assign (resid   62 and name n   )       ( resid  62 and name ca  )  
       (resid   62 and name cb  )       ( resid  62 and name og1  ) 1.0 -60.0 60.0 2 

! ASP 63
assign (resid   63 and name n   )       ( resid  63 and name ca  )  
       (resid   63 and name cb  )       ( resid  63 and name cg  ) 1.0 -60.0 60.0 2  
 
! LYS 70 
assign (resid   70 and name n   )       ( resid  70 and name ca  )  
       (resid   70 and name cb  )       ( resid  70 and name cg  ) 1.0 -60.0 60.0 2  


!THE LIBRARY PEPTIDE (RESIDUES 75-87)

! MET 75
assign (resid 75 and name n )  (resid 75 and name ca )
       (resid 75 and name cb)  (resid 75 and name cg) 1.0 -120.0 120.0 2 

! TYR 77
assign (resid 77 and name n )  (resid 77 and name ca)
       (resid 77 and name cb)  (resid 77 and name cg) 1.0 -60.0 60.0 2 

! TYR 78
assign (resid 78 and name n )  (resid 78 and name ca)
       (resid 78 and name cb)  (resid 78 and name cg) 1.0 -60.0 60.0 2

! LYS 83
assign (resid 83 and name n )  (resid 83 and name ca)
       (resid 83 and name cb)  (resid 83 and name cg) 1.0 -60.0 60.0 2 


  Entry H atom name         Submitted Coord H atom name
    1   1H    ILE   1          1H        ILE   1   8.906  14.165  14.165
    2   2H    ILE   1          3H        ILE   1   9.547  14.697  14.697
    3   3H    ILE   1          2H        ILE   1   8.937  15.824  15.824
    4    HA   ILE   1           HA       ILE   1   7.114  15.730  15.730
    5    HB   ILE   1           HB       ILE   1   6.710  13.629  13.629
    6   1HG1  ILE   1          2HG1      ILE   1   9.415  12.774  12.774
    7   2HG1  ILE   1          1HG1      ILE   1   7.910  12.192  12.192
    8   1HG2  ILE   1          1HG2      ILE   1   9.001  15.449  15.449
    9   2HG2  ILE   1          3HG2      ILE   1   9.295  13.923  13.923
   10   3HG2  ILE   1          2HG2      ILE   1   7.914  14.923  14.923
   11   1HD1  ILE   1          1HD1      ILE   1   8.396  12.004  12.004
   12   2HD1  ILE   1          3HD1      ILE   1   8.986  10.758  10.758
   13   3HD1  ILE   1          2HD1      ILE   1   7.257  11.089  11.089
   14    H    VAL   2           H        VAL   2   5.244  13.612  13.612
   15    HA   VAL   2           HA       VAL   2   4.767  12.879  12.879
   16    HB   VAL   2           HB       VAL   2   2.674  13.712  13.712
   17   1HG1  VAL   2          1HG1      VAL   2   2.424  12.501  12.501
   18   2HG1  VAL   2          3HG1      VAL   2   2.316  14.203  14.203
   19   3HG1  VAL   2          2HG1      VAL   2   1.193  13.526  13.526
   20   1HG2  VAL   2          2HG2      VAL   2   4.184  15.417  15.417
   21   2HG2  VAL   2          1HG2      VAL   2   4.214  15.588  15.588
   22   3HG2  VAL   2          3HG2      VAL   2   2.736  15.941  15.941
   23    H    CYS   3           H        CYS   3   3.441  10.938  10.938
   24    HA   CYS   3           HA       CYS   3   3.143   9.301   9.301
   25   1HB   CYS   3          2HB       CYS   3   4.136   8.205   8.205
   26   2HB   CYS   3          1HB       CYS   3   4.235   7.488   7.488
   27    H    HIS   4           H        HIS   4   1.513   7.575   7.575
   28    HA   HIS   4           HA       HIS   4  -0.626   8.338   8.338
   29   1HB   HIS   4          2HB       HIS   4  -0.619   6.243   6.243
   30   2HB   HIS   4          1HB       HIS   4  -2.014   6.944   6.944
   31    HD1  HIS   4           HD1      HIS   4  -1.828   9.816   9.816
   32    HD2  HIS   4           HD2      HIS   4  -0.387   7.371   7.371
   33    HE1  HIS   4           HE1      HIS   4  -1.737  11.247  11.247
   34    H    THR   5           H        THR   5  -1.517   6.791   6.791
   35    HA   THR   5           HA       THR   5   0.296   4.428   4.428
   36    HB   THR   5           HB       THR   5   0.361   4.785   4.785
   37    HG1  THR   5           HG1      THR   5  -1.779   4.468   4.468
   38   1HG2  THR   5          2HG2      THR   5  -0.407   7.562   7.562
   39   2HG2  THR   5          1HG2      THR   5   0.302   7.207   7.207
   40   3HG2  THR   5          3HG2      THR   5   1.223   6.898   6.898
   41    H    THR   6           H        THR   6  -0.700   2.794   2.794
   42    HA   THR   6           HA       THR   6  -3.639   2.433   2.433
   43    HB   THR   6           HB       THR   6  -2.636   0.156   0.156
   44    HG1  THR   6           HG1      THR   6  -0.528   1.113   1.113
   45   1HG2  THR   6          1HG2      THR   6  -3.287   2.820   2.820
   46   2HG2  THR   6          3HG2      THR   6  -3.191   1.286   1.286
   47   3HG2  THR   6          2HG2      THR   6  -4.426   1.523   1.523
   48    H    ALA   7           H        ALA   7  -0.613   1.538   1.538
   49    HA   ALA   7           HA       ALA   7  -1.716  -0.814  -0.814
   50   1HB   ALA   7          1HB       ALA   7   0.890   0.419   0.419
   51   2HB   ALA   7          3HB       ALA   7   0.828  -0.490  -0.490
   52   3HB   ALA   7          2HB       ALA   7   0.423  -1.293  -1.293
   53    H    THR   8           H        THR   8  -1.032   2.532   2.532
   54    HA   THR   8           HA       THR   8  -1.371   1.904   1.904
   55    HB   THR   8           HB       THR   8  -0.866   4.506   4.506
   56    HG1  THR   8           HG1      THR   8  -0.290   5.278   5.278
   57   1HG2  THR   8          3HG2      THR   8   1.124   2.343   2.343
   58   2HG2  THR   8          2HG2      THR   8   1.585   3.958   3.958
   59   3HG2  THR   8          1HG2      THR   8   0.690   2.891   2.891
   60    H    SER   9           H        SER   9  -2.381   4.980   4.980
   61    HA   SER   9           HA       SER   9  -5.025   4.765   4.765
   62   1HB   SER   9          2HB       SER   9  -4.147   6.689   6.689
   63   2HB   SER   9          1HB       SER   9  -5.187   6.999   6.999
   64    HG   SER   9           HG       SER   9  -2.824   7.676   7.676
   65    HA   PRO  10           HA       PRO  10  -7.224   3.329   3.329
   66   1HB   PRO  10          2HB       PRO  10  -8.675   5.306   5.306
   67   2HB   PRO  10          1HB       PRO  10  -9.120   4.590   4.590
   68   1HG   PRO  10          2HG       PRO  10  -7.891   7.204   7.204
   69   2HG   PRO  10          1HG       PRO  10  -8.956   6.722   6.722
   70   1HD   PRO  10          2HD       PRO  10  -6.211   7.064   7.064
   71   2HD   PRO  10          1HD       PRO  10  -7.210   6.203   6.203
   72    H    ILE  11           H        ILE  11  -6.611   6.498   6.498
   73    HA   ILE  11           HA       ILE  11  -4.369   5.764   5.764
   74    HB   ILE  11           HB       ILE  11  -6.852   4.748   4.748
   75   1HG1  ILE  11          2HG1      ILE  11  -4.024   4.923   4.923
   76   2HG1  ILE  11          1HG1      ILE  11  -4.895   3.529   3.529
   77   1HG2  ILE  11          2HG2      ILE  11  -5.882   6.975   6.975
   78   2HG2  ILE  11          1HG2      ILE  11  -6.899   5.651   5.651
   79   3HG2  ILE  11          3HG2      ILE  11  -7.504   6.766   6.766
   80   1HD1  ILE  11          1HD1      ILE  11  -5.517   4.817   4.817
   81   2HD1  ILE  11          3HD1      ILE  11  -4.430   3.440   3.440
   82   3HD1  ILE  11          2HD1      ILE  11  -6.137   3.282   3.282
   83    H    SER  12           H        SER  12  -3.479   7.649   7.649
   84    HA   SER  12           HA       SER  12  -4.688  10.048  10.048
   85   1HB   SER  12          2HB       SER  12  -4.554  11.303  11.303
   86   2HB   SER  12          1HB       SER  12  -5.638   9.925   9.925
   87    HG   SER  12           HG       SER  12  -4.056  10.185  10.185
   88    H    ALA  13           H        ALA  13  -3.023  11.516  11.516
   89    HA   ALA  13           HA       ALA  13  -0.317  10.388  10.388
   90   1HB   ALA  13          1HB       ALA  13  -1.801  11.933  11.933
   91   2HB   ALA  13          3HB       ALA  13  -0.451  12.935  12.935
   92   3HB   ALA  13          2HB       ALA  13  -0.145  11.350  11.350
   93    H    VAL  14           H        VAL  14   0.540  10.841  10.841
   94    HA   VAL  14           HA       VAL  14   0.542  13.738  13.738
   95    HB   VAL  14           HB       VAL  14   0.444  13.147  13.147
   96   1HG1  VAL  14          3HG1      VAL  14  -1.600  12.487  12.487
   97   2HG1  VAL  14          2HG1      VAL  14  -1.038  10.821  10.821
   98   3HG1  VAL  14          1HG1      VAL  14  -1.447  11.738  11.738
   99   1HG2  VAL  14          3HG2      VAL  14   2.332  11.541  11.541
  100   2HG2  VAL  14          2HG2      VAL  14   0.970  10.919  10.919
  101   3HG2  VAL  14          1HG2      VAL  14   1.261  10.314  10.314
  102    H    THR  15           H        THR  15   2.491  14.619  14.619
  103    HA   THR  15           HA       THR  15   4.861  13.638  13.638
  104    HB   THR  15           HB       THR  15   4.641  15.436  15.436
  105    HG1  THR  15           HG1      THR  15   4.012  17.041  17.041
  106   1HG2  THR  15          1HG2      THR  15   6.666  14.840  14.840
  107   2HG2  THR  15          3HG2      THR  15   6.422  16.560  16.560
  108   3HG2  THR  15          2HG2      THR  15   6.877  15.482  15.482
  109    H    CYS  16           H        CYS  16   6.651  12.461  12.461
  110    HA   CYS  16           HA       CYS  16   5.926  11.058  11.058
  111   1HB   CYS  16          2HB       CYS  16   7.247  10.373  10.373
  112   2HB   CYS  16          1HB       CYS  16   8.026   9.690   9.690
  113    HA   PRO  17           HA       PRO  17   9.286  12.724  12.724
  114   1HB   PRO  17          2HB       PRO  17  10.405  10.526  10.526
  115   2HB   PRO  17          1HB       PRO  17   8.845  11.214  11.214
  116   1HG   PRO  17          2HG       PRO  17   9.417   8.852   8.852
  117   2HG   PRO  17          1HG       PRO  17   8.169   9.072   9.072
  118   1HD   PRO  17          2HD       PRO  17   7.663   9.255   9.255
  119   2HD   PRO  17          1HD       PRO  17   6.752  10.166  10.166
  120    HA   PRO  18           HA       PRO  18  13.153  12.473  12.473
  121   1HB   PRO  18          2HB       PRO  18  15.004  12.347  12.347
  122   2HB   PRO  18          1HB       PRO  18  14.105  13.824  13.824
  123   1HG   PRO  18          2HG       PRO  18  13.565  11.815  11.815
  124   2HG   PRO  18          1HG       PRO  18  13.524  13.586  13.586
  125   1HD   PRO  18          2HD       PRO  18  11.275  12.143  12.143
  126   2HD   PRO  18          1HD       PRO  18  11.450  13.719  13.719
  127    H    GLY  19           H        GLY  19  14.169  10.810  10.810
  128   1HA   GLY  19          2HA       GLY  19  15.671   8.744   8.744
  129   2HA   GLY  19          1HA       GLY  19  14.176   8.135   8.135
  130    H    GLU  20           H        GLU  20  12.213   8.327   8.327
  131    HA   GLU  20           HA       GLU  20  12.776   6.831   6.831
  132   1HB   GLU  20          2HB       GLU  20  10.419   8.271   8.271
  133   2HB   GLU  20          1HB       GLU  20  10.276   7.416   7.416
  134   1HG   GLU  20          2HG       GLU  20   9.727   5.699   5.699
  135   2HG   GLU  20          1HG       GLU  20  11.476   5.480   5.480
  136    H    ASN  21           H        ASN  21  13.893   7.889   7.889
  137    HA   ASN  21           HA       ASN  21  13.650  10.751  10.751
  138   1HB   ASN  21          2HB       ASN  21  14.821   8.621   8.621
  139   2HB   ASN  21          1HB       ASN  21  15.286  10.317  10.317
  140   1HD2  ASN  21          2HD2      ASN  21  16.407   9.269   9.269
  141   2HD2  ASN  21          1HD2      ASN  21  14.936   9.978   9.978
  142    H    LEU  22           H        LEU  22  11.747   8.066   8.066
  143    HA   LEU  22           HA       LEU  22  10.195   9.761   9.761
  144   1HB   LEU  22          2HB       LEU  22  10.413   8.145   8.145
  145   2HB   LEU  22          1HB       LEU  22  11.997   8.754   8.754
  146    HG   LEU  22           HG       LEU  22  11.404   6.466   6.466
  147   1HD1  LEU  22          3HD1      LEU  22  10.030   6.242   6.242
  148   2HD1  LEU  22          2HD1      LEU  22  11.565   5.462   5.462
  149   3HD1  LEU  22          1HD1      LEU  22  10.587   4.876   4.876
  150   1HD2  LEU  22          2HD2      LEU  22  13.444   7.477   7.477
  151   2HD2  LEU  22          1HD2      LEU  22  13.648   6.651   6.651
  152   3HD2  LEU  22          3HD2      LEU  22  13.352   5.717   5.717
  153    H    CYS  23           H        CYS  23   8.585   7.891   7.891
  154    HA   CYS  23           HA       CYS  23   7.209   6.673   6.673
  155   1HB   CYS  23          2HB       CYS  23   6.210   7.284   7.284
  156   2HB   CYS  23          1HB       CYS  23   5.236   6.948   6.948
  157    H    TYR  24           H        TYR  24   5.848   4.635   4.635
  158    HA   TYR  24           HA       TYR  24   7.291   3.189   3.189
  159   1HB   TYR  24          2HB       TYR  24   8.157   1.481   1.481
  160   2HB   TYR  24          1HB       TYR  24   8.579   3.000   3.000
  161    HD1  TYR  24           HD2      TYR  24   7.379   3.753   3.753
  162    HD2  TYR  24           HD1      TYR  24   6.499   0.002   0.002
  163    HE1  TYR  24           HE2      TYR  24   6.161   3.037   3.037
  164    HE2  TYR  24           HE1      TYR  24   5.273  -0.721  -0.721
  165    HH   TYR  24           HH       TYR  24   4.322   1.402   1.402
  166    H    ARG  25           H        ARG  25   6.445   0.861   0.861
  167    HA   ARG  25           HA       ARG  25   3.530   0.808   0.808
  168   1HB   ARG  25          2HB       ARG  25   4.684  -0.141  -0.141
  169   2HB   ARG  25          1HB       ARG  25   2.997   0.175   0.175
  170   1HG   ARG  25          2HG       ARG  25   3.322   2.528   2.528
  171   2HG   ARG  25          1HG       ARG  25   5.073   2.376   2.376
  172   1HD   ARG  25          2HD       ARG  25   5.254   2.223   2.223
  173   2HD   ARG  25          1HD       ARG  25   4.017   0.952   0.952
  174    HE   ARG  25           HE       ARG  25   2.866   3.559   3.559
  175   1HH1  ARG  25          1HH2      ARG  25   4.703   3.451   3.451
  176   2HH1  ARG  25          2HH2      ARG  25   3.475   3.269   3.269
  177   1HH2  ARG  25          2HH1      ARG  25   0.986   2.459   2.459
  178   2HH2  ARG  25          1HH1      ARG  25   1.371   2.707   2.707
  179    H    LYS  26           H        LYS  26   3.478  -1.068  -1.068
  180    HA   LYS  26           HA       LYS  26   5.255  -3.337  -3.337
  181   1HB   LYS  26          2HB       LYS  26   4.297  -2.190  -2.190
  182   2HB   LYS  26          1HB       LYS  26   3.884  -3.890  -3.890
  183   1HG   LYS  26          2HG       LYS  26   6.143  -4.541  -4.541
  184   2HG   LYS  26          1HG       LYS  26   6.647  -2.890  -2.890
  185   1HD   LYS  26          2HD       LYS  26   5.345  -3.151  -3.151
  186   2HD   LYS  26          1HD       LYS  26   6.810  -4.121  -4.121
  187   1HE   LYS  26          2HE       LYS  26   7.276  -1.526  -1.526
  188   2HE   LYS  26          1HE       LYS  26   6.663  -1.336  -1.336
  189   1HZ   LYS  26          2HZ       LYS  26   8.624  -3.449  -3.449
  190   2HZ   LYS  26          1HZ       LYS  26   9.187  -1.848  -1.848
  191   3HZ   LYS  26          3HZ       LYS  26   8.377  -2.532  -2.532
  192    H    MET  27           H        MET  27   4.332  -5.484  -5.484
  193    HA   MET  27           HA       MET  27   1.427  -5.761  -5.761
  194   1HB   MET  27          2HB       MET  27   3.149  -5.464  -5.464
  195   2HB   MET  27          1HB       MET  27   2.451  -7.084  -7.084
  196   1HG   MET  27          2HG       MET  27   0.195  -6.114  -6.114
  197   2HG   MET  27          1HG       MET  27   0.892  -4.494  -4.494
  198   1HE   MET  27          1HE       MET  27  -0.750  -4.018  -4.018
  199   2HE   MET  27          3HE       MET  27  -0.135  -3.524  -3.524
  200   3HE   MET  27          2HE       MET  27  -1.250  -4.881  -4.881
  201    H    TRP  28           H        TRP  28   0.796  -7.903  -7.903
  202    HA   TRP  28           HA       TRP  28   2.763 -10.041 -10.041
  203   1HB   TRP  28          2HB       TRP  28   2.349 -10.017 -10.017
  204   2HB   TRP  28          1HB       TRP  28   3.606  -9.043  -9.043
  205    HD1  TRP  28           HD1      TRP  28  -0.237  -8.232  -8.232
  206    HE1  TRP  28           HE1      TRP  28  -0.428  -6.014  -6.014
  207    HE3  TRP  28           HE3      TRP  28   4.691  -7.251  -7.251
  208    HZ2  TRP  28           HZ2      TRP  28   1.294  -4.074  -4.074
  209    HZ3  TRP  28           HZ3      TRP  28   5.402  -5.219  -5.219
  210    HH2  TRP  28           HH2      TRP  28   3.709  -3.618  -3.618
  211    H    CYS  29           H        CYS  29   0.399  -9.972  -9.972
  212    HA   CYS  29           HA       CYS  29  -1.923 -10.876 -10.876
  213   1HB   CYS  29          2HB       CYS  29   0.224 -12.744 -12.744
  214   2HB   CYS  29          1HB       CYS  29  -1.009 -13.289 -13.289
  215    H    ASP  30           H        ASP  30  -3.490 -10.494 -10.494
  216    HA   ASP  30           HA       ASP  30  -2.806  -9.730  -9.730
  217   1HB   ASP  30          2HB       ASP  30  -4.737  -9.098  -9.098
  218   2HB   ASP  30          1HB       ASP  30  -5.562 -10.498 -10.498
  219    H    ALA  31           H        ALA  31  -4.462 -10.722 -10.722
  220    HA   ALA  31           HA       ALA  31  -3.492 -12.824 -12.824
  221   1HB   ALA  31          2HB       ALA  31  -5.634 -11.399 -11.399
  222   2HB   ALA  31          1HB       ALA  31  -6.461 -12.740 -12.740
  223   3HB   ALA  31          3HB       ALA  31  -5.587 -13.010 -13.010
  224    H    PHE  32           H        PHE  32  -5.900 -13.436 -13.436
  225    HA   PHE  32           HA       PHE  32  -5.015 -16.295 -16.295
  226   1HB   PHE  32          2HB       PHE  32  -7.584 -14.869 -14.869
  227   2HB   PHE  32          1HB       PHE  32  -7.340 -16.481 -16.481
  228    HD1  PHE  32           HD2      PHE  32  -5.770 -17.867 -17.867
  229    HD2  PHE  32           HD1      PHE  32  -8.998 -15.087 -15.087
  230    HE1  PHE  32           HE2      PHE  32  -6.264 -18.877 -18.877
  231    HE2  PHE  32           HE1      PHE  32  -9.493 -16.097 -16.097
  232    HZ   PHE  32           HZ       PHE  32  -8.126 -17.993 -17.993
  233    H    CYS  33           H        CYS  33  -4.544 -13.627 -13.627
  234    HA   CYS  33           HA       CYS  33  -3.909 -13.509 -13.509
  235   1HB   CYS  33          2HB       CYS  33  -2.369 -15.231 -15.231
  236   2HB   CYS  33          1HB       CYS  33  -3.350 -16.462 -16.462
  237    H    SER  34           H        SER  34  -6.342 -13.333 -13.333
  238    HA   SER  34           HA       SER  34  -7.762 -15.776 -15.776
  239   1HB   SER  34          2HB       SER  34  -8.427 -12.825 -12.825
  240   2HB   SER  34          1HB       SER  34  -9.581 -14.072 -14.072
  241    HG   SER  34           HG       SER  34  -8.373 -13.565 -13.565
  242    H    SER  35           H        SER  35  -9.226 -15.271 -15.271
  243    HA   SER  35           HA       SER  35  -7.400 -15.351 -15.351
  244   1HB   SER  35          2HB       SER  35 -10.416 -15.135 -15.135
  245   2HB   SER  35          1HB       SER  35  -9.379 -15.956 -15.956
  246    HG   SER  35           HG       SER  35 -10.453 -16.876 -16.876
  247    H    ARG  36           H        ARG  36  -8.537 -12.774 -12.774
  248    HA   ARG  36           HA       ARG  36  -9.265 -10.978 -10.978
  249   1HB   ARG  36          2HB       ARG  36  -8.496 -10.325 -10.325
  250   2HB   ARG  36          1HB       ARG  36  -9.527  -9.380  -9.380
  251   1HG   ARG  36          2HG       ARG  36 -10.150 -12.127 -12.127
  252   2HG   ARG  36          1HG       ARG  36 -10.914 -10.611 -10.611
  253   1HD   ARG  36          2HD       ARG  36 -11.150 -10.719 -10.719
  254   2HD   ARG  36          1HD       ARG  36 -11.583 -12.336 -12.336
  255    HE   ARG  36           HE       ARG  36 -12.728 -10.045 -10.045
  256   1HH1  ARG  36          1HH2      ARG  36 -13.127 -12.025 -12.025
  257   2HH1  ARG  36          2HH2      ARG  36 -14.823 -12.276 -12.276
  258   1HH2  ARG  36          2HH1      ARG  36 -14.905 -10.593 -10.593
  259   2HH2  ARG  36          1HH1      ARG  36 -15.830 -11.465 -11.465
  260    H    GLY  37           H        GLY  37  -6.398 -12.338 -12.338
  261   1HA   GLY  37          2HA       GLY  37  -4.274 -11.703 -11.703
  262   2HA   GLY  37          1HA       GLY  37  -4.875 -10.052 -10.052
  263    H    LYS  38           H        LYS  38  -2.833  -9.397  -9.397
  264    HA   LYS  38           HA       LYS  38  -2.703 -10.109 -10.109
  265   1HB   LYS  38          2HB       LYS  38  -1.008  -8.038  -8.038
  266   2HB   LYS  38          1HB       LYS  38  -0.570  -9.165  -9.165
  267   1HG   LYS  38          2HG       LYS  38  -0.820  -9.645  -9.645
  268   2HG   LYS  38          1HG       LYS  38   0.535 -10.012 -10.012
  269   1HD   LYS  38          2HD       LYS  38  -1.234 -11.612 -11.612
  270   2HD   LYS  38          1HD       LYS  38  -2.003 -11.540 -11.540
  271   1HE   LYS  38          2HE       LYS  38  -0.510 -13.400 -13.400
  272   2HE   LYS  38          1HE       LYS  38   0.334 -12.082 -12.082
  273   1HZ   LYS  38          3HZ       LYS  38   1.425 -11.520 -11.520
  274   2HZ   LYS  38          2HZ       LYS  38   0.661 -12.835 -12.835
  275   3HZ   LYS  38          1HZ       LYS  38   1.793 -13.105 -13.105
  276    H    VAL  39           H        VAL  39  -1.610  -7.483  -7.483
  277    HA   VAL  39           HA       VAL  39  -4.136  -5.875  -5.875
  278    HB   VAL  39           HB       VAL  39  -1.895  -5.549  -5.549
  279   1HG1  VAL  39          1HG1      VAL  39  -4.410  -4.380  -4.380
  280   2HG1  VAL  39          3HG1      VAL  39  -4.638  -5.467  -5.467
  281   3HG1  VAL  39          2HG1      VAL  39  -3.397  -4.216  -4.216
  282   1HG2  VAL  39          1HG2      VAL  39  -3.842  -7.821  -7.821
  283   2HG2  VAL  39          3HG2      VAL  39  -2.184  -7.813  -7.813
  284   3HG2  VAL  39          2HG2      VAL  39  -3.485  -7.152  -7.152
  285    H    VAL  40           H        VAL  40  -2.785  -3.504  -3.504
  286    HA   VAL  40           HA       VAL  40  -0.595  -2.986  -2.986
  287    HB   VAL  40           HB       VAL  40  -3.097  -1.287  -1.287
  288   1HG1  VAL  40          2HG1      VAL  40  -0.476  -1.452  -1.452
  289   2HG1  VAL  40          1HG1      VAL  40  -1.843  -1.201  -1.201
  290   3HG1  VAL  40          3HG1      VAL  40  -1.534  -0.064  -0.064
  291   1HG2  VAL  40          1HG2      VAL  40  -2.361  -3.675  -3.675
  292   2HG2  VAL  40          3HG2      VAL  40  -3.767  -3.539  -3.539
  293   3HG2  VAL  40          2HG2      VAL  40  -3.646  -2.526  -2.526
  294    H    GLU  41           H        GLU  41   0.399  -2.778  -2.778
  295    HA   GLU  41           HA       GLU  41  -0.575  -0.643  -0.643
  296   1HB   GLU  41          2HB       GLU  41   1.613  -2.682  -2.682
  297   2HB   GLU  41          1HB       GLU  41   0.773  -1.772  -1.772
  298   1HG   GLU  41          2HG       GLU  41  -1.211  -3.070  -3.070
  299   2HG   GLU  41          1HG       GLU  41   0.019  -4.268  -4.268
  300    H    LEU  42           H        LEU  42   0.229   1.025   1.025
  301    HA   LEU  42           HA       LEU  42   3.095   1.382   1.382
  302   1HB   LEU  42          2HB       LEU  42   1.042   3.567   3.567
  303   2HB   LEU  42          1HB       LEU  42   2.423   3.229   3.229
  304    HG   LEU  42           HG       LEU  42   0.790   0.950   0.950
  305   1HD1  LEU  42          3HD1      LEU  42  -0.788   3.097   3.097
  306   2HD1  LEU  42          2HD1      LEU  42  -1.020   3.051   3.051
  307   3HD1  LEU  42          1HD1      LEU  42  -1.369   1.621   1.621
  308   1HD2  LEU  42          3HD2      LEU  42   1.794   3.174   3.174
  309   2HD2  LEU  42          2HD2      LEU  42   1.712   1.454   1.454
  310   3HD2  LEU  42          1HD2      LEU  42   0.295   2.474   2.474
  311    H    GLY  43           H        GLY  43   3.900   3.760   3.760
  312   1HA   GLY  43          2HA       GLY  43   2.985   5.216   5.216
  313   2HA   GLY  43          1HA       GLY  43   3.793   3.849   3.849
  314    H    CYS  44           H        CYS  44   5.690   4.781   4.781
  315    HA   CYS  44           HA       CYS  44   7.342   6.365   6.365
  316   1HB   CYS  44          2HB       CYS  44   7.369   6.406   6.406
  317   2HB   CYS  44          1HB       CYS  44   8.149   7.540   7.540
  318    H    ALA  45           H        ALA  45   9.693   6.083   6.083
  319    HA   ALA  45           HA       ALA  45  10.795   3.994   3.994
  320   1HB   ALA  45          1HB       ALA  45   9.415   2.857   2.857
  321   2HB   ALA  45          3HB       ALA  45  10.704   3.391   3.391
  322   3HB   ALA  45          2HB       ALA  45  11.066   2.285   2.285
  323    H    ALA  46           H        ALA  46  13.127   3.845   3.845
  324    HA   ALA  46           HA       ALA  46  14.430   6.272   6.272
  325   1HB   ALA  46          2HB       ALA  46  15.213   4.499   4.499
  326   2HB   ALA  46          1HB       ALA  46  15.561   3.465   3.465
  327   3HB   ALA  46          3HB       ALA  46  16.449   4.972   4.972
  328    H    THR  47           H        THR  47  14.169   3.137   3.137
  329    HA   THR  47           HA       THR  47  14.379   4.401   4.401
  330    HB   THR  47           HB       THR  47  16.405   3.084   3.084
  331    HG1  THR  47           HG1      THR  47  17.410   1.879   1.879
  332   1HG2  THR  47          3HG2      THR  47  16.543   5.417   5.417
  333   2HG2  THR  47          2HG2      THR  47  16.948   4.619   4.619
  334   3HG2  THR  47          1HG2      THR  47  18.002   4.434   4.434
  335    H    CYS  48           H        CYS  48  14.058   2.618   2.618
  336    HA   CYS  48           HA       CYS  48  11.860   0.991   0.991
  337   1HB   CYS  48          2HB       CYS  48  14.321   0.362   0.362
  338   2HB   CYS  48          1HB       CYS  48  12.706  -0.286  -0.286
  339    HA   PRO  49           HA       PRO  49  13.857  -1.615  -1.615
  340   1HB   PRO  49          2HB       PRO  49  11.533  -2.337  -2.337
  341   2HB   PRO  49          1HB       PRO  49  12.374  -0.812  -0.812
  342   1HG   PRO  49          2HG       PRO  49   9.953  -1.335  -1.335
  343   2HG   PRO  49          1HG       PRO  49  10.394   0.092   0.092
  344   1HD   PRO  49          2HD       PRO  49  10.569  -0.133  -0.133
  345   2HD   PRO  49          1HD       PRO  49  11.414   1.072   1.072
  346    H    SER  50           H        SER  50  12.308  -2.515  -2.515
  347    HA   SER  50           HA       SER  50  11.082  -4.983  -4.983
  348   1HB   SER  50          2HB       SER  50  12.486  -3.509  -3.509
  349   2HB   SER  50          1HB       SER  50  13.170  -5.131  -5.131
  350    HG   SER  50           HG       SER  50  11.136  -4.606  -4.606
  351    H    LYS  51           H        LYS  51  11.822  -7.207  -7.207
  352    HA   LYS  51           HA       LYS  51  14.614  -7.377  -7.377
  353   1HB   LYS  51          2HB       LYS  51  12.033  -8.255  -8.255
  354   2HB   LYS  51          1HB       LYS  51  13.539  -9.054  -9.054
  355   1HG   LYS  51          2HG       LYS  51  13.673  -6.106  -6.106
  356   2HG   LYS  51          1HG       LYS  51  12.632  -6.787  -6.787
  357   1HD   LYS  51          2HD       LYS  51  14.839  -6.613  -6.613
  358   2HD   LYS  51          1HD       LYS  51  14.540  -8.319  -8.319
  359   1HE   LYS  51          2HE       LYS  51  16.796  -7.713  -7.713
  360   2HE   LYS  51          1HE       LYS  51  15.773  -8.089  -8.089
  361   1HZ   LYS  51          3HZ       LYS  51  15.587  -5.350  -5.350
  362   2HZ   LYS  51          2HZ       LYS  51  17.124  -5.771  -5.771
  363   3HZ   LYS  51          1HZ       LYS  51  15.758  -5.962  -5.962
  364    H    LYS  52           H        LYS  52  13.079 -10.306 -10.306
  365    HA   LYS  52           HA       LYS  52  14.510 -11.262 -11.262
  366   1HB   LYS  52          2HB       LYS  52  14.385 -12.183 -12.183
  367   2HB   LYS  52          1HB       LYS  52  14.879 -13.303 -13.303
  368   1HG   LYS  52          2HG       LYS  52  16.946 -12.419 -12.419
  369   2HG   LYS  52          1HG       LYS  52  16.293 -10.905 -10.905
  370   1HD   LYS  52          2HD       LYS  52  15.830 -10.070 -10.070
  371   2HD   LYS  52          1HD       LYS  52  16.094 -11.654 -11.654
  372   1HE   LYS  52          2HE       LYS  52  18.501 -11.526 -11.526
  373   2HE   LYS  52          1HE       LYS  52  18.198  -9.864  -9.864
  374   1HZ   LYS  52          1HZ       LYS  52  17.096  -9.707  -9.707
  375   2HZ   LYS  52          3HZ       LYS  52  18.183 -10.961 -10.961
  376   3HZ   LYS  52          2HZ       LYS  52  18.767  -9.467  -9.467
  377    HA   PRO  53           HA       PRO  53  11.347 -14.748 -14.748
  378   1HB   PRO  53          2HB       PRO  53   9.557 -14.894 -14.894
  379   2HB   PRO  53          1HB       PRO  53  11.175 -15.573 -15.573
  380   1HG   PRO  53          2HG       PRO  53  10.162 -12.985 -12.985
  381   2HG   PRO  53          1HG       PRO  53  11.211 -14.193 -14.193
  382   1HD   PRO  53          2HD       PRO  53  12.189 -11.948 -11.948
  383   2HD   PRO  53          1HD       PRO  53  13.073 -13.491 -13.491
  384    H    TYR  54           H        TYR  54   8.703 -13.255 -13.255
  385    HA   TYR  54           HA       TYR  54   7.552 -12.466 -12.466
  386   1HB   TYR  54          2HB       TYR  54   5.362 -12.705 -12.705
  387   2HB   TYR  54          1HB       TYR  54   6.135 -14.120 -14.120
  388    HD1  TYR  54           HD1      TYR  54   7.657 -15.517 -15.517
  389    HD2  TYR  54           HD2      TYR  54   5.307 -12.366 -12.366
  390    HE1  TYR  54           HE1      TYR  54   8.056 -16.457 -16.457
  391    HE2  TYR  54           HE2      TYR  54   5.695 -13.311 -13.311
  392    HH   TYR  54           HH       TYR  54   8.024 -15.808 -15.808
  393    H    GLU  55           H        GLU  55   8.935 -10.935 -10.935
  394    HA   GLU  55           HA       GLU  55   6.952  -8.902  -8.902
  395   1HB   GLU  55          2HB       GLU  55   9.842  -9.445  -9.445
  396   2HB   GLU  55          1HB       GLU  55   9.394  -7.739  -7.739
  397   1HG   GLU  55          2HG       GLU  55   7.632  -8.222  -8.222
  398   2HG   GLU  55          1HG       GLU  55   8.136  -9.913  -9.913
  399    H    GLU  56           H        GLU  56   6.154  -8.285  -8.285
  400    HA   GLU  56           HA       GLU  56   8.061  -7.223  -7.223
  401   1HB   GLU  56          2HB       GLU  56   5.533  -8.479  -8.479
  402   2HB   GLU  56          1HB       GLU  56   5.244  -6.848  -6.848
  403   1HG   GLU  56          2HG       GLU  56   7.145  -7.190  -7.190
  404   2HG   GLU  56          1HG       GLU  56   7.211  -8.875  -8.875
  405    H    VAL  57           H        VAL  57   8.816  -5.286  -5.286
  406    HA   VAL  57           HA       VAL  57   6.717  -3.255  -3.255
  407    HB   VAL  57           HB       VAL  57   9.673  -3.124  -3.124
  408   1HG1  VAL  57          2HG1      VAL  57   7.256  -1.559  -1.559
  409   2HG1  VAL  57          1HG1      VAL  57   8.228  -1.920  -1.920
  410   3HG1  VAL  57          3HG1      VAL  57   8.948  -1.073  -1.073
  411   1HG2  VAL  57          3HG2      VAL  57   7.561  -4.817  -4.817
  412   2HG2  VAL  57          2HG2      VAL  57   9.314  -4.971  -4.971
  413   3HG2  VAL  57          1HG2      VAL  57   8.463  -3.856  -3.856
  414    H    THR  58           H        THR  58   7.257  -1.004  -1.004
  415    HA   THR  58           HA       THR  58   8.979  -0.825  -0.825
  416    HB   THR  58           HB       THR  58   6.343   0.534   0.534
  417    HG1  THR  58           HG1      THR  58   6.304  -2.166  -2.166
  418   1HG2  THR  58          2HG2      THR  58   8.390  -0.193  -0.193
  419   2HG2  THR  58          1HG2      THR  58   7.052  -1.270  -1.270
  420   3HG2  THR  58          3HG2      THR  58   6.819   0.478   0.478
  421    H    CYS  59           H        CYS  59   8.368   1.815   1.815
  422    HA   CYS  59           HA       CYS  59   8.784   3.313   3.313
  423   1HB   CYS  59          2HB       CYS  59  10.454   3.146   3.146
  424   2HB   CYS  59          1HB       CYS  59  10.353   4.695   4.695
  425    H    CYS  60           H        CYS  60   8.759   5.746   5.746
  426    HA   CYS  60           HA       CYS  60   7.310   6.613   6.613
  427   1HB   CYS  60          2HB       CYS  60   5.257   5.912   5.912
  428   2HB   CYS  60          1HB       CYS  60   5.838   5.597   5.597
  429    H    SER  61           H        SER  61   8.405   8.507   8.507
  430    HA   SER  61           HA       SER  61   9.011  10.123  10.123
  431   1HB   SER  61          2HB       SER  61  10.859  10.983  10.983
  432   2HB   SER  61          1HB       SER  61  10.860   9.223   9.223
  433    HG   SER  61           HG       SER  61  10.876   9.615   9.615
  434    H    THR  62           H        THR  62   7.032  10.175  10.175
  435    HA   THR  62           HA       THR  62   7.036  13.071  13.071
  436    HB   THR  62           HB       THR  62   4.711  11.451  11.451
  437    HG1  THR  62           HG1      THR  62   5.826   9.959   9.959
  438   1HG2  THR  62          3HG2      THR  62   6.702  13.302  13.302
  439   2HG2  THR  62          2HG2      THR  62   5.366  12.524  12.524
  440   3HG2  THR  62          1HG2      THR  62   5.038  13.673  13.673
  441    H    ASP  63           H        ASP  63   4.762  14.205  14.205
  442    HA   ASP  63           HA       ASP  63   3.988  14.222  14.222
  443   1HB   ASP  63          2HB       ASP  63   3.314  15.581  15.581
  444   2HB   ASP  63          1HB       ASP  63   2.042  15.600  15.600
  445    H    LYS  64           H        LYS  64   2.583  12.810  12.810
  446    HA   LYS  64           HA       LYS  64   0.901  11.162  11.162
  447   1HB   LYS  64          2HB       LYS  64  -0.162  12.947  12.947
  448   2HB   LYS  64          1HB       LYS  64  -1.138  11.745  11.745
  449   1HG   LYS  64          2HG       LYS  64  -0.711  12.868  12.868
  450   2HG   LYS  64          1HG       LYS  64   0.315  14.052  14.052
  451   1HD   LYS  64          2HD       LYS  64  -1.552  14.904  14.904
  452   2HD   LYS  64          1HD       LYS  64  -2.598  13.604  13.604
  453   1HE   LYS  64          2HE       LYS  64  -2.417  14.450  14.450
  454   2HE   LYS  64          1HE       LYS  64  -1.354  15.756  15.756
  455   1HZ   LYS  64          2HZ       LYS  64  -4.089  15.234  15.234
  456   2HZ   LYS  64          1HZ       LYS  64  -3.705  16.439  16.439
  457   3HZ   LYS  64          3HZ       LYS  64  -3.072  16.522  16.522
  458    H    CYS  65           H        CYS  65   3.053  10.255  10.255
  459    HA   CYS  65           HA       CYS  65   1.921   9.028   9.028
  460   1HB   CYS  65          2HB       CYS  65   4.297   8.086   8.086
  461   2HB   CYS  65          1HB       CYS  65   4.088   9.819   9.819
  462    H    ASN  66           H        ASN  66   1.499   8.295   8.295
  463    HA   ASN  66           HA       ASN  66   2.084   5.394   5.394
  464   1HB   ASN  66          2HB       ASN  66   1.967   7.431   7.431
  465   2HB   ASN  66          1HB       ASN  66   0.870   6.127   6.127
  466   1HD2  ASN  66          2HD2      ASN  66   4.635   4.707   4.707
  467   2HD2  ASN  66          1HD2      ASN  66   3.847   5.559   5.559
  468    HA   PRO  67           HA       PRO  67  -2.692   5.739   5.739
  469   1HB   PRO  67          2HB       PRO  67  -3.633   6.546   6.546
  470   2HB   PRO  67          1HB       PRO  67  -3.286   7.687   7.687
  471   1HG   PRO  67          2HG       PRO  67  -1.746   7.106   7.106
  472   2HG   PRO  67          1HG       PRO  67  -1.889   8.610   8.610
  473   1HD   PRO  67          2HD       PRO  67   0.267   6.839   6.839
  474   2HD   PRO  67          1HD       PRO  67  -0.085   8.125   8.125
  475    H    HIS  68           H        HIS  68  -2.152   3.395   3.395
  476    HA   HIS  68           HA       HIS  68  -1.506   2.035   2.035
  477   1HB   HIS  68          2HB       HIS  68  -2.566   0.056   0.056
  478   2HB   HIS  68          1HB       HIS  68  -1.356   0.921   0.921
  479    HD1  HIS  68           HD1      HIS  68  -4.479  -0.632  -0.632
  480    HD2  HIS  68           HD2      HIS  68  -2.901   2.934   2.934
  481    HE1  HIS  68           HE1      HIS  68  -6.020   0.148   0.148
  482    HA   PRO  69           HA       PRO  69  -5.293   2.119   2.119
  483   1HB   PRO  69          2HB       PRO  69  -4.946  -0.113  -0.113
  484   2HB   PRO  69          1HB       PRO  69  -3.912   1.321   1.321
  485   1HG   PRO  69          2HG       PRO  69  -3.257  -1.312  -1.312
  486   2HG   PRO  69          1HG       PRO  69  -2.180   0.026   0.026
  487   1HD   PRO  69          2HD       PRO  69  -3.185  -0.783  -0.783
  488   2HD   PRO  69          1HD       PRO  69  -1.867   0.342   0.342
  489    H    LYS  70           H        LYS  70  -7.172   1.684   1.684
  490    HA   LYS  70           HA       LYS  70  -8.238  -1.050  -1.050
  491   1HB   LYS  70          2HB       LYS  70  -8.610  -0.150  -0.150
  492   2HB   LYS  70          1HB       LYS  70  -7.879  -1.619  -1.619
  493   1HG   LYS  70          2HG       LYS  70  -6.364  -0.427  -0.427
  494   2HG   LYS  70          1HG       LYS  70  -5.709  -0.540  -0.540
  495   1HD   LYS  70          2HD       LYS  70  -5.565   1.778   1.778
  496   2HD   LYS  70          1HD       LYS  70  -5.877   1.764   1.764
  497   1HE   LYS  70          2HE       LYS  70  -8.407   1.694   1.694
  498   2HE   LYS  70          1HE       LYS  70  -7.619   2.477   2.477
  499   1HZ   LYS  70          2HZ       LYS  70  -6.861   3.301   3.301
  500   2HZ   LYS  70          1HZ       LYS  70  -8.316   3.891   3.891
  501   3HZ   LYS  70          3HZ       LYS  70  -6.859   4.196   4.196
  502    H    GLN  71           H        GLN  71  -8.834   2.391   2.391
  503    HA   GLN  71           HA       GLN  71 -11.557   2.152   2.152
  504   1HB   GLN  71          2HB       GLN  71  -9.781   4.249   4.249
  505   2HB   GLN  71          1HB       GLN  71 -11.511   4.572   4.572
  506   1HG   GLN  71          2HG       GLN  71 -11.506   4.285   4.285
  507   2HG   GLN  71          1HG       GLN  71  -9.869   3.640   3.640
  508   1HE2  GLN  71          2HE2      GLN  71  -8.422   6.806   6.806
  509   2HE2  GLN  71          1HE2      GLN  71  -8.294   5.127   5.127
  510    H    ARG  72           H        ARG  72 -12.497   0.549   0.549
  511    HA   ARG  72           HA       ARG  72 -13.894   1.666   1.666
  512   1HB   ARG  72          2HB       ARG  72 -11.765   1.766   1.766
  513   2HB   ARG  72          1HB       ARG  72 -11.331   0.150   0.150
  514   1HG   ARG  72          2HG       ARG  72 -13.230  -0.767  -0.767
  515   2HG   ARG  72          1HG       ARG  72 -13.496   0.852   0.852
  516   1HD   ARG  72          2HD       ARG  72 -10.810   0.569   0.569
  517   2HD   ARG  72          1HD       ARG  72 -11.374  -1.101  -1.101
  518    HE   ARG  72           HE       ARG  72 -13.258   0.202   0.202
  519   1HH1  ARG  72          1HH2      ARG  72 -11.478   2.628   2.628
  520   2HH1  ARG  72          2HH2      ARG  72 -10.631   2.380   2.380
  521   1HH2  ARG  72          2HH1      ARG  72 -11.467  -0.977  -0.977
  522   2HH2  ARG  72          1HH1      ARG  72 -10.625   0.339   0.339
  523    HA   PRO  73           HA       PRO  73 -15.882  -2.157  -2.157
  524   1HB   PRO  73          2HB       PRO  73 -18.086  -1.846  -1.846
  525   2HB   PRO  73          1HB       PRO  73 -17.877  -0.987  -0.987
  526   1HG   PRO  73          2HG       PRO  73 -17.485  -0.012  -0.012
  527   2HG   PRO  73          1HG       PRO  73 -18.133   0.832   0.832
  528   1HD   PRO  73          2HD       PRO  73 -15.583   1.165   1.165
  529   2HD   PRO  73          1HD       PRO  73 -16.065   1.453   1.453
  530    H    GLY  74           HN       GLY  74 -15.986  -4.213  -4.213
  531   1HA   GLY  74          2HA       GLY  74 -14.389  -4.850  -4.850
  532   2HA   GLY  74          1HA       GLY  74 -15.772  -5.836  -5.836
  533   1H    MET   1          3H        MET  75 -11.835  -6.007  -6.007
  534   2H    MET   1          2H        MET  75 -13.489  -5.805  -5.805
  535   3H    MET   1          1H        MET  75 -12.880  -5.457  -5.457
  536    HA   MET   1           HA       MET  75 -13.045  -3.341  -3.341
  537   1HB   MET   1          2HB       MET  75 -13.355  -4.860  -4.860
  538   2HB   MET   1          1HB       MET  75 -11.892  -3.937  -3.937
  539   1HG   MET   1          2HG       MET  75 -13.009  -1.854  -1.854
  540   2HG   MET   1          1HG       MET  75 -14.410  -2.646  -2.646
  541   1HE   MET   1          2HE       MET  75 -15.804  -1.399  -1.399
  542   2HE   MET   1          1HE       MET  75 -16.718  -2.750  -2.750
  543   3HE   MET   1          3HE       MET  75 -16.238  -1.405  -1.405
  544    H    ARG   2           H        ARG  76 -11.181  -3.442  -3.442
  545    HA   ARG   2           HA       ARG  76  -8.681  -2.597  -2.597
  546   1HB   ARG   2          2HB       ARG  76  -9.133  -5.134  -5.134
  547   2HB   ARG   2          1HB       ARG  76  -7.606  -4.299  -4.299
  548   1HG   ARG   2          2HG       ARG  76  -7.134  -4.272  -4.272
  549   2HG   ARG   2          1HG       ARG  76  -8.681  -5.051  -5.051
  550   1HD   ARG   2          2HD       ARG  76  -7.740  -6.867  -6.867
  551   2HD   ARG   2          1HD       ARG  76  -6.182  -6.224  -6.224
  552    HE   ARG   2           HE       ARG  76  -7.801  -7.931  -7.931
  553   1HH1  ARG   2          1HH2      ARG  76  -5.180  -6.011  -6.011
  554   2HH1  ARG   2          2HH2      ARG  76  -5.490  -5.538  -5.538
  555   1HH2  ARG   2          2HH1      ARG  76  -8.717  -6.806  -6.806
  556   2HH2  ARG   2          1HH1      ARG  76  -7.492  -5.987  -5.987
  557    H    TYR   3           H        TYR  77  -7.023  -2.082  -2.082
  558    HA   TYR   3           HA       TYR  77  -8.339  -0.669  -0.669
  559   1HB   TYR   3          2HB       TYR  77  -5.454  -0.178  -0.178
  560   2HB   TYR   3          1HB       TYR  77  -6.722   0.994   0.994
  561    HD1  TYR   3           HD2      TYR  77  -5.186  -1.130  -1.130
  562    HD2  TYR   3           HD1      TYR  77  -7.876   2.123   2.123
  563    HE1  TYR   3           HE2      TYR  77  -5.295  -0.626  -0.626
  564    HE2  TYR   3           HE1      TYR  77  -7.974   2.634   2.634
  565    HH   TYR   3           HH       TYR  77  -6.351   0.548   0.548
  566    H    TYR   4           H        TYR  78  -8.281  -3.292  -3.292
  567    HA   TYR   4           HA       TYR  78  -5.857  -4.569  -4.569
  568   1HB   TYR   4          2HB       TYR  78  -8.654  -5.094  -5.094
  569   2HB   TYR   4          1HB       TYR  78  -8.087  -5.647  -5.647
  570    HD1  TYR   4           HD1      TYR  78  -6.827  -5.650  -5.650
  571    HD2  TYR   4           HD2      TYR  78  -7.407  -7.864  -7.864
  572    HE1  TYR   4           HE1      TYR  78  -5.844  -7.658  -7.658
  573    HE2  TYR   4           HE2      TYR  78  -6.416  -9.869  -9.869
  574    HH   TYR   4           HH       TYR  78  -6.185 -10.406 -10.406
  575    H    GLU   5           H        GLU  79  -5.947  -5.670  -5.670
  576    HA   GLU   5           HA       GLU  79  -5.383  -3.537  -3.537
  577   1HB   GLU   5          2HB       GLU  79  -4.270  -5.305  -5.305
  578   2HB   GLU   5          1HB       GLU  79  -3.949  -5.566  -5.566
  579   1HG   GLU   5          2HG       GLU  79  -5.608  -7.293  -7.293
  580   2HG   GLU   5          1HG       GLU  79  -6.231  -6.909  -6.909
  581    H    SER   6           H        SER  80  -8.271  -4.092  -4.092
  582    HA   SER   6           HA       SER  80  -9.179  -4.414  -4.414
  583   1HB   SER   6          2HB       SER  80  -9.263  -6.674  -6.674
  584   2HB   SER   6          1HB       SER  80  -9.670  -6.318  -6.318
  585    HG   SER   6           HG       SER  80 -11.588  -6.857  -6.857
  586    H    SER   7           H        SER  81  -9.296  -2.543  -2.543
  587    HA   SER   7           HA       SER  81 -11.627  -1.086  -1.086
  588   1HB   SER   7          2HB       SER  81 -12.799  -3.141  -3.141
  589   2HB   SER   7          1HB       SER  81 -11.924  -3.056  -3.056
  590    HG   SER   7           HG       SER  81 -14.171  -1.819  -1.819
  591    H    LEU   8           H        LEU  82 -12.093   0.457   0.457
  592    HA   LEU   8           HA       LEU  82  -9.591   0.694   0.694
  593   1HB   LEU   8          2HB       LEU  82  -9.699   2.049   2.049
  594   2HB   LEU   8          1HB       LEU  82 -11.011   2.957   2.957
  595    HG   LEU   8           HG       LEU  82  -8.626   3.913   3.913
  596   1HD1  LEU   8          2HD1      LEU  82 -10.831   3.818   3.818
  597   2HD1  LEU   8          1HD1      LEU  82  -9.310   4.077   4.077
  598   3HD1  LEU   8          3HD1      LEU  82  -9.792   5.170   5.170
  599   1HD2  LEU   8          1HD2      LEU  82  -7.923   1.476   1.476
  600   2HD2  LEU   8          3HD2      LEU  82  -7.067   2.941   2.941
  601   3HD2  LEU   8          2HD2      LEU  82  -8.290   2.242   2.242
  602    H    LYS   9           H        LYS  83 -13.018   1.487   1.487
  603    HA   LYS   9           HA       LYS  83 -13.280   2.935   2.935
  604   1HB   LYS   9          2HB       LYS  83 -15.385   1.331   1.331
  605   2HB   LYS   9          1HB       LYS  83 -15.634   2.763   2.763
  606   1HG   LYS   9          2HG       LYS  83 -15.230   4.132   4.132
  607   2HG   LYS   9          1HG       LYS  83 -13.728   3.298   3.298
  608   1HD   LYS   9          2HD       LYS  83 -14.694   2.213   2.213
  609   2HD   LYS   9          1HD       LYS  83 -16.005   1.645   1.645
  610   1HE   LYS   9          2HE       LYS  83 -16.345   4.469   4.469
  611   2HE   LYS   9          1HE       LYS  83 -16.178   3.614   3.614
  612   1HZ   LYS   9          2HZ       LYS  83 -17.704   1.885   1.885
  613   2HZ   LYS   9          1HZ       LYS  83 -18.108   3.121   3.121
  614   3HZ   LYS   9          3HZ       LYS  83 -18.410   3.325   3.325
  615    H    SER  10           H        SER  84 -12.985   1.970   1.970
  616    HA   SER  10           HA       SER  84 -12.530  -0.596  -0.596
  617   1HB   SER  10          2HB       SER  84 -14.517   1.149   1.149
  618   2HB   SER  10          1HB       SER  84 -13.337   0.041   0.041
  619    HG   SER  10           HG       SER  84 -11.759   1.441   1.441
  620    H    TYR  11           H        TYR  85 -13.526  -2.418  -2.418
  621    HA   TYR  11           HA       TYR  85 -16.490  -2.464  -2.464
  622   1HB   TYR  11          2HB       TYR  85 -15.313  -4.955  -4.955
  623   2HB   TYR  11          1HB       TYR  85 -16.023  -3.733  -3.733
  624    HD1  TYR  11           HD1      TYR  85 -14.538  -1.885  -1.885
  625    HD2  TYR  11           HD2      TYR  85 -12.948  -5.324  -5.324
  626    HE1  TYR  11           HE1      TYR  85 -12.295  -1.419  -1.419
  627    HE2  TYR  11           HE2      TYR  85 -10.717  -4.863  -4.863
  628    HH   TYR  11           HH       TYR  85  -9.908  -3.563  -3.563
  629    HA   PRO  12           HA       PRO  86 -16.898  -4.724  -4.724
  630   1HB   PRO  12          2HB       PRO  86 -19.408  -5.735  -5.735
  631   2HB   PRO  12          1HB       PRO  86 -19.109  -4.037  -4.037
  632   1HG   PRO  12          2HG       PRO  86 -19.688  -5.252  -5.252
  633   2HG   PRO  12          1HG       PRO  86 -20.237  -3.713  -3.713
  634   1HD   PRO  12          2HD       PRO  86 -18.213  -3.919  -3.919
  635   2HD   PRO  12          1HD       PRO  86 -18.338  -2.605  -2.605
  636    H    ASP  13           HN       ASP  87 -18.272  -6.476  -6.476
  637    HA   ASP  13           HA       ASP  87 -16.366  -8.601  -8.601
  638   1HB   ASP  13          2HB       ASP  87 -17.915  -8.609  -8.609
  639   2HB   ASP  13          1HB       ASP  87 -18.837  -9.684  -9.684